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Showing metabocard for Butyl 3-methylbutanoate (HMDB0032042)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:47:25 UTC
Update Date2023-02-21 17:21:31 UTC
HMDB IDHMDB0032042
Secondary Accession Numbers
  • HMDB32042
Metabolite Identification
Common NameButyl 3-methylbutanoate
DescriptionButyl 3-methylbutanoate is found in alcoholic beverages. Butyl 3-methylbutanoate is used in fruit flavouring. Butyl 3-methylbutanoate is present in apricot, banana, strawberries, Parmesan and gruyere de comte cheeses, white wine, olives, plums, jack fruit, cherimoga and lamb's lettuc
Structure
Data?1677000091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032042 (Butyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032042 (Butyl 3-methylbutanoate)

HMDB0032042
     RDKit          3D
Butyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.2712    0.4807   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.0811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.5150    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.1170   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.3570    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1456    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0080   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.2802    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4643    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0819    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2578   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.6215    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.2846   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.3852   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1812   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.0482   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6105    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3513    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.0536   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.2241    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.3637    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0588    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.5659    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.2244   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    0.9809    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.1864   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0206   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.5605   -1.5820 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0032042 (Butyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    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  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
AYWJSCLAAPJZEF-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.106638051333253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.678570964666666

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0355757757927995

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.062900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl isovalerate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032042 (Butyl 3-methylbutanoate)

HMDB0032042
     RDKit          3D
Butyl 3-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.2712    0.4807   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -0.0811   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.5150    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -0.1170   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.3570    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -0.1456    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0080   -0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    0.2802    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4643    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -0.0819    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2578   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.6215    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -0.2846   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.3852   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -1.1812   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    0.0482   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6105    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3513    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.0536   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.2241    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    1.3637    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.0588    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.5659    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -0.7477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -0.2244   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    0.9809    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.1864   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0206   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.5605   -1.5820 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0032042 (Butyl 3-methylbutanoate)

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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9                                                       
CONECT    8    2    3    7                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032042 (Butyl 3-methylbutanoate)

COMPND    HMDB0032042
HETATM    1  C1  UNL     1      -5.271   0.481  -0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.945  -0.081  -0.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.794   0.515   0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.542  -0.117  -0.145  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.377   0.357   0.518  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.865  -0.146   0.155  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.891  -1.008  -0.757  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.134   0.280   0.781  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.270  -0.464   0.147  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.611  -0.082   0.736  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.256  -0.258  -1.334  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.247   0.621   1.075  1.00  0.00           H  
HETATM   13  H2  UNL     1      -6.043  -0.285  -0.241  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.518   1.385  -0.580  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.936  -1.181  -0.204  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.729   0.048  -1.507  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.742   1.611   0.163  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.917   0.351   1.443  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.466   0.054  -1.250  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.581  -1.224   0.016  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.256   1.364   0.777  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.098  -0.059   1.854  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.170  -1.566   0.323  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.867  -0.748   1.583  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.359  -0.224  -0.097  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.553   0.981   1.041  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.929  -1.186  -1.886  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.291   0.021  -1.656  1.00  0.00           H  
HETATM   29  H18 UNL     1       2.557   0.561  -1.582  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0032042 (Butyl 3-methylbutanoate)

CCCCOC(=O)CC(C)C
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INCHI for HMDB0032042 (Butyl 3-methylbutanoate)

InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl 3-methylbutanoic acidGenerator
1-Butyl isovalerateHMDB
Butanoic acid, 3-methyl-, butyl esterHMDB
Butyl 3-methylbutyrateHMDB
Butyl isopentanoateHMDB
Butyl isovalerateHMDB
Butyl isovalerianateHMDB
FEMA 2218HMDB
N-Butyl 3-methylbutanoateHMDB
N-Butyl isopentanoateHMDB
N-Butyl isovalerateHMDB
1-Methylbutyl 3-methylbutanoic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namebutyl 3-methylbutanoate
Traditional Namebutyl isovalerate
CAS Registry Number109-19-3
SMILES
CCCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
InChI KeyAYWJSCLAAPJZEF-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 Point174.00 to 175.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility117.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.177 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP3.15ALOGPS
logP2.68ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.06 m³·mol⁻¹ChemAxon
Polarizability19.11 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]+135.93731661259
DarkChem[M-H]-134.06431661259
DeepCCS[M+H]+144.75830932474
DeepCCS[M-H]-141.77130932474
DeepCCS[M-2H]-178.74730932474
DeepCCS[M+Na]+154.12930932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-145.132859911

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, 2022.6.21 minutes32390414
Predicted by Siyang on May 30, 202216.6322 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.49 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2289.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid573.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid362.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid295.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid717.5 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 Acid745.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)96.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1334.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid489.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1495.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid450.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate441.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA509.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl 3-methylbutanoateCCCCOC(=O)CC(C)C1246.7Standard polar33892256
Butyl 3-methylbutanoateCCCCOC(=O)CC(C)C1025.2Standard non polar33892256
Butyl 3-methylbutanoateCCCCOC(=O)CC(C)C1066.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0a4u-9000000000-8dd1d91769ff865eda842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0a4u-9000000000-8dd1d91769ff865eda842018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9000000000-d17977361e54b8e87f0f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 3-methylbutanoate 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 - Butyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-7900000000-56a693e9b0e01cb69a7d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0a4i-9100000000-ed0591535377a7fcae4e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-8b87a907dc105a1620362016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0a59-8900000000-d73b5432a01d094413aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0pc0-9500000000-8c1b5d82216ce83221212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Negative-QTOFsplash10-0a59-9100000000-fba64091fe32ab005fe02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Negative-QTOFsplash10-00di-9100000000-0a6e4474d845a73100732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0532-9200000000-30e52c66b3e5790600cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Negative-QTOFsplash10-00kf-9000000000-c9a73ffc73f3fbec52dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-9200000000-114693636fc854bd33ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 20V, Positive-QTOFsplash10-052o-9000000000-10d17cf18ec103ac67c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-18bb30ea4bd838e8de132021-09-24Wishart 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
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified63.196 (0-358.110) nmol/g wet fecesChildren (1 - 13 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
FecesDetected and Quantified63.196 nmol/g wet fecesAdult (>18 years old)Both
Immunoglobulin A nephropathy		 details
FecesDetected and Quantified84.261 nmol/g wet fecesAdult (>18 years old)Both
Immunoglobulin A nephropathy		 details
FecesDetected and Quantified84.261 (0-400.241) nmol/g wet fecesChildren (1 - 13 years old)Both
Autism		 details
FecesDetected and Quantified84.261 (0-315.980) nmol/g wet fecesChildren (1 - 13 years old)Both
Developmental Disorder Not Otherwise Specified		 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 ]
Immunoglobulin A nephropathy
  1. De Angelis M, Montemurno E, Piccolo M, Vannini L, Lauriero G, Maranzano V, Gozzi G, Serrazanetti D, Dalfino G, Gobbetti M, Gesualdo L: Microbiota and metabolome associated with immunoglobulin A nephropathy (IgAN). PLoS One. 2014 Jun 12;9(6):e99006. doi: 10.1371/journal.pone.0099006. eCollection 2014. [PubMed:24922509 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008746
KNApSAcK IDC00055749
Chemspider ID7693
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7981
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029431
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.