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Showing metabocard for 2-Methylpropyl butanoate (HMDB0034161)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:22 UTC
Update Date2023-02-21 17:23:56 UTC
HMDB IDHMDB0034161
Secondary Accession Numbers
  • HMDB34161
Metabolite Identification
Common Name2-Methylpropyl butanoate
Description2-Methylpropyl butanoate, also known as butyric acid, isobutyl ester or isobutyl butanoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 2-Methylpropyl butanoate.
Structure
Data?1677000236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034161 (2-Methylpropyl butanoate)


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034161 (2-Methylpropyl butanoate)

HMDB0034161
     RDKit          3D
2-Methylpropyl butanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.6532   -0.3348   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.1489    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.1880   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.2882    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8838    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.0740   -0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.5468    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.2610   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -1.2328   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.7178    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.4201   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.4653    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -1.3159   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.2716    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.2008    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.3305   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.2886   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0995    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.6399    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    0.7301   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.6042   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -1.8094    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -1.3559   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    1.8267    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.3124    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.2443    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0034161 (2-Methylpropyl butanoate)


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034161

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
RGFNRWTWDWVHDD-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.06426819150894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl butanoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.311956029666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033186743608634

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.38490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034161 (2-Methylpropyl butanoate)

HMDB0034161
     RDKit          3D
2-Methylpropyl butanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.6532   -0.3348   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.1489    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.1880   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.2882    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.8838    1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.0740   -0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.5468    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.2610   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -1.2328   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    0.7178    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.4201   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.4653    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -1.3159   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.2716    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -0.2008    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.3305   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.2886   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0995    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.6399    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    0.7301   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.6042   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922   -1.8094    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -1.3559   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    1.8267    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.3124    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.2443    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0034161 (2-Methylpropyl butanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.645  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7   10                                                       
CONECT    7    2    3    6                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0034161 (2-Methylpropyl butanoate)

COMPND    HMDB0034161
HETATM    1  C1  UNL     1       4.653  -0.335  -0.322  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.398   0.149   0.363  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.164  -0.188  -0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.934   0.288   0.232  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.050   0.884   1.336  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.306   0.074  -0.352  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.438   0.547   0.333  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.723   0.261  -0.389  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.932  -1.233  -0.589  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.858   0.718   0.535  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.035   0.420  -1.018  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.431  -0.465   0.467  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.490  -1.316  -0.846  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.454   1.272   0.390  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.339  -0.201   1.397  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.209   0.331  -1.423  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.170  -1.289  -0.590  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.469   0.100   1.340  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.342   1.640   0.435  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.773   0.730  -1.370  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.445  -1.604  -1.508  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.692  -1.809   0.315  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.041  -1.356  -0.752  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.860   1.827   0.643  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.830   0.312   0.222  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.618   0.244   1.530  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0034161 (2-Methylpropyl butanoate)

CCCC(=O)OCC(C)C
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INCHI for HMDB0034161 (2-Methylpropyl butanoate)

InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-1-propyl butyrateChEBI
2-Methylpropyl butyrateChEBI
Butanoic acid, 2-methylpropyl esterChEBI
Butanoic acid, isobutyl esterChEBI
Butanoic acid, methyl propyl esterChEBI
Butyric acid, isobutyl esterChEBI
Isobutyl butanoateChEBI
Isobutyl N-butyrateChEBI
2-Methyl-1-propyl butyric acidGenerator
2-Methylpropyl butyric acidGenerator
Butanoate, 2-methylpropyl esterGenerator
Butanoate, isobutyl esterGenerator
Butanoate, methyl propyl esterGenerator
Butyrate, isobutyl esterGenerator
Isobutyl butanoic acidGenerator
Isobutyl N-butyric acidGenerator
2-Methylpropyl butanoic acidGenerator
FEMA 2187HMDB
Isobutyl butyrateHMDB
Isobutyl ester OF butanoic acidHMDB
Isobutyl-N-butyrateHMDB
N-Butyric acid isobutyl esterHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-methylpropyl butanoate
Traditional Name2-methylpropyl butanoate
CAS Registry Number539-90-2
SMILES
CCCC(=O)OCC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyRGFNRWTWDWVHDD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point156.90 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility356.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.760The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP2.65ALOGPS
logP2.31ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.05131661259
DarkChem[M-H]-130.14431661259
DeepCCS[M+H]+134.96330932474
DeepCCS[M-H]-132.06330932474
DeepCCS[M-2H]-168.82130932474
DeepCCS[M+Na]+144.01730932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.232859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-141.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.03 minutes32390414
Predicted by Siyang on May 30, 202215.8903 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.63 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2138.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid562.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid350.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid657.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid719.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1233.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid471.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1428.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate465.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA514.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylpropyl butanoateCCCC(=O)OCC(C)C1173.5Standard polar33892256
2-Methylpropyl butanoateCCCC(=O)OCC(C)C919.5Standard non polar33892256
2-Methylpropyl butanoateCCCC(=O)OCC(C)C960.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fu-9000000000-8ca43e86a485b4a1debf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fu-9000000000-caf15cc81f8fd2a7531f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fr-9000000000-89a8fa52be9941be8e102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fu-9000000000-8ca43e86a485b4a1debf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fu-9000000000-caf15cc81f8fd2a7531f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl butanoate EI-B (Non-derivatized)splash10-05fr-9000000000-89a8fa52be9941be8e102018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-90bafdff80f05fa2d9292016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl butanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 10V, Positive-QTOFsplash10-052b-9600000000-704be4ab2fbc7786d0812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-d6ac55edd63a3c7e38402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-7a53998366f3c0bb51262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 10V, Negative-QTOFsplash10-00kf-9800000000-ec011f1d1a1b1f8c0a312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 20V, Negative-QTOFsplash10-014u-9100000000-39699396fa1e041b3b242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 40V, Negative-QTOFsplash10-00kf-9000000000-540d4752e7b44a7026902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 10V, Positive-QTOFsplash10-0ab9-9000000000-8f5d90fcaef5ee242eed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-8e7720f9b2ec0ec223c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 40V, Positive-QTOFsplash10-052f-9000000000-e76a05675133caebfa742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 10V, Negative-QTOFsplash10-00di-9100000000-fe1a1b96af64753dc1b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 20V, Negative-QTOFsplash10-014u-9100000000-b908ec6cc4138f94c8e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl butanoate 40V, Negative-QTOFsplash10-014i-9000000000-d1633ce20917ac544b2d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012447
KNApSAcK IDNot Available
Chemspider ID10423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10885
PDB IDNot Available
ChEBI ID87683
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.