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Showing metabocard for Isopropyl butyrate (HMDB0039619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:07:27 UTC
Update Date2023-02-21 17:27:02 UTC
HMDB IDHMDB0039619
Secondary Accession Numbers
  • HMDB39619
Metabolite Identification
Common NameIsopropyl butyrate
DescriptionIsopropyl butyrate 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 small amount of articles have been published on Isopropyl butyrate.
Structure
Data?1677000422
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039619 (Isopropyl butyrate)


  Mrv0541 05061311172D          

  9  8  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0039619 (Isopropyl butyrate)

HMDB0039619
     RDKit          3D
Isopropyl butyrate
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8013    0.6523    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.1917   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7672   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1244   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.4950   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.1932    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.3918   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.5892    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -1.4776    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    1.4941    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.0619    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    1.0591   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.6214    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.9702   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    1.5388    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.2669   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -0.8792   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    0.1971   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.6542    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.6249   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -1.1563    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.6247    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4153    0.6404 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
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0039619 (Isopropyl butyrate)


  Mrv0541 05061311172D          

  9  8  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    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
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039619

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
FFOPEPMHKILNIT-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.091043869350628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl butanoate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8410358330000003

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0401733639629285

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.8081

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039619 (Isopropyl butyrate)

HMDB0039619
     RDKit          3D
Isopropyl butyrate
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8013    0.6523    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.1917   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7672   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1244   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.4950   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    0.1932    0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.3918   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.5892    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -1.4776    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    1.4941    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    0.0619    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832    1.0591   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -0.6214    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -0.9702   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    1.5388    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.2669   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -0.8792   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    0.1971   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    0.6542    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    1.6249   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535   -1.1563    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.6247    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.4153    0.6404 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
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0039619 (Isopropyl butyrate)

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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    3    9                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0039619 (Isopropyl butyrate)

COMPND    HMDB0039619
HETATM    1  C1  UNL     1       3.801   0.652   0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.540  -0.192  -0.179  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.459   0.767  -0.615  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.167   0.124  -0.869  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.122  -0.495  -1.924  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.813   0.193   0.105  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.091  -0.392  -0.041  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.215   0.589   0.040  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.335  -1.478   0.983  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.545   1.494   0.710  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.587   0.062   0.574  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.183   1.059  -0.908  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.315  -0.621   0.837  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.770  -0.970  -0.913  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.362   1.539   0.162  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.836   1.267  -1.538  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.122  -0.879  -1.037  1.00  0.00           H  
HETATM   18  H9  UNL     1      -4.052   0.197  -0.582  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.618   0.654   1.091  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.922   1.625  -0.288  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.954  -1.156   1.993  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.434  -1.625   1.056  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.887  -2.415   0.640  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0039619 (Isopropyl butyrate)

CCCC(=O)OC(C)C
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INCHI for HMDB0039619 (Isopropyl butyrate)

InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isopropyl butyric acidGenerator
1-Methylethyl butanoateHMDB
2-Propyl butanoateHMDB
Butanoic acid, 1-methylethyl esterHMDB
Butanoic acid, 2-methylethyl esterHMDB
Butyric acid, isopropyl esterHMDB
FEMA 2935HMDB
Isopropyl butanoateHMDB
Isopropyl N-butyrateHMDB
N-Butyric acid isopropyl esterHMDB
N-C3H7C(O)OCH(CH3)2HMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namepropan-2-yl butanoate
Traditional Nameisopropyl butanoate
CAS Registry Number638-11-9
SMILES
CCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChI KeyFFOPEPMHKILNIT-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point130.00 to 131.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.158 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.36 g/LALOGPS
logP2.23ALOGPS
logP1.84ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.81 m³·mol⁻¹ChemAxon
Polarizability15.09 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]+128.7331661259
DarkChem[M-H]-125.95431661259
DeepCCS[M+H]+130.49930932474
DeepCCS[M-H]-128.25130932474
DeepCCS[M-2H]-164.52130932474
DeepCCS[M+Na]+139.41230932474
AllCCS[M+H]+133.032859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-138.832859911

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, 2022.4.65 minutes32390414
Predicted by Siyang on May 30, 202215.0335 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.87 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2023.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid521.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid331.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid569.0 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 Acid699.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)113.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1162.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid444.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1347.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid387.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate515.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA497.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water44.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl butyrateCCCC(=O)OC(C)C1038.8Standard polar33892256
Isopropyl butyrateCCCC(=O)OC(C)C825.9Standard non polar33892256
Isopropyl butyrateCCCC(=O)OC(C)C837.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-006x-9000000000-b1225eb54077c992b1412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-0076-9000000000-724f87ca3dc7590d64692017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-6cf9a61263b7ec9813f92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-006x-9000000000-b1225eb54077c992b1412018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-0076-9000000000-724f87ca3dc7590d64692018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-6cf9a61263b7ec9813f92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b65b885d4857e8056cd62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl butyrate 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 - Isopropyl butyrate 10V, Positive-QTOFsplash10-0089-9700000000-2943a605eb3b3fce2f052015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 20V, Positive-QTOFsplash10-022c-9000000000-793a47b7d49a3b643aef2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-a0c621aa932712676adf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 10V, Negative-QTOFsplash10-004i-5900000000-3701171185b724b38a5e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 20V, Negative-QTOFsplash10-0a4i-9200000000-106651cb9165902f14a92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 40V, Negative-QTOFsplash10-0a4i-9000000000-498673646fa305162c212015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 10V, Positive-QTOFsplash10-00du-9000000000-7cd4cdcb60f164033c722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 20V, Positive-QTOFsplash10-006x-9000000000-b59eddf36d1a53c823602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-1f20620f0e77d41095032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 10V, Negative-QTOFsplash10-0a4i-9100000000-09a7c4acf71580ee0bc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 20V, Negative-QTOFsplash10-0a4l-9000000000-96328ebb3589ab52fa902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl butyrate 40V, Negative-QTOFsplash10-0a4l-9000000000-b7449696540a582312512021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Cytoplasm
  • 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
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 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019247
KNApSAcK IDNot Available
Chemspider ID55130
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61184
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034021
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.