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Showing metabocard for Butyl 2-methylbutanoate (HMDB0039216)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-12 00:35:58 UTC
Update Date2023-02-21 17:26:53 UTC
HMDB IDHMDB0039216
Secondary Accession Numbers
  • HMDB39216
Metabolite Identification
Common NameButyl 2-methylbutanoate
DescriptionButyl 2-methylbutanoate 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 Butyl 2-methylbutanoate.
Structure
Data?1677000413
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039216 (Butyl 2-methylbutanoate)


  Mrv0541 05061310562D          

 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
    1.9224   -0.1914    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
    2.6368   -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
    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  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0039216 (Butyl 2-methylbutanoate)

HMDB0039216
     RDKit          3D
Butyl 2-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4379   -0.1869   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5147   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0502    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.3271    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.3429    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.2506    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.4618    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.9395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.4724   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7359    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.6933    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9823   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.7634   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1657   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.6062   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0846   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.0300    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5840    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.4085    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0964    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0170   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.9537   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7396   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.6479   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2500    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.2490   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.0433    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.3929   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.8600   -0.1366 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
  8 10  1  0
 10 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
  9 22  1  0
  9 23  1  0
  9 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 HMDB0039216 (Butyl 2-methylbutanoate)


  Mrv0541 05061310562D          

 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
    1.9224   -0.1914    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
    2.6368   -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
    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  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039216

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OTKQNSSMCDLVQV-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.22604354900944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-methylbutanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9345381466666662

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.068456610255728

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.088800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039216 (Butyl 2-methylbutanoate)

HMDB0039216
     RDKit          3D
Butyl 2-methylbutanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.4379   -0.1869   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.5147   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.0502    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.3271    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.3429    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.2506    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -0.4618    1.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.9395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.4724   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    0.7359    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.6933    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -0.9823   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    0.7634   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.1657   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.6062   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.0846   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.0300    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5840    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.4085    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    0.0964    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.0170   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.9537   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673    0.7396   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -0.6479   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.2500    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.2490   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.0433    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.3929   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.8600   -0.1366 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
  8 10  1  0
 10 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
  9 22  1  0
  9 23  1  0
  9 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 HMDB0039216 (Butyl 2-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       3.588  -0.357   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       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.588  -1.897   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    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6   11                                                       
CONECT    8    3    5    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0039216 (Butyl 2-methylbutanoate)

COMPND    HMDB0039216
HETATM    1  C1  UNL     1      -4.438  -0.187  -0.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.982  -0.515  -0.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.684  -0.050   0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.262  -0.327   1.224  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.341   0.343   0.352  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.019   0.251   0.504  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.449  -0.462   1.462  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.986   0.939  -0.391  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.800   0.472  -1.797  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.387   0.736   0.122  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.795  -0.693   0.196  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.091  -0.982  -0.427  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.741   0.763  -0.386  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.651  -0.166  -1.960  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.823  -1.606  -0.688  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.377   0.085  -1.296  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.892   1.030   0.942  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.334  -0.584   1.548  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.028  -1.409   1.250  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.088   0.096   2.230  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.728   2.017  -0.355  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.493   0.954  -2.495  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.767   0.740  -2.107  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.841  -0.648  -1.859  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.546   1.250   1.090  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.085   1.249  -0.601  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.797  -1.043   1.269  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.179  -1.393  -0.364  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.860  -0.860  -0.137  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   10   21
CONECT    9   22   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0039216 (Butyl 2-methylbutanoate)

CCCCOC(=O)C(C)CC
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INCHI for HMDB0039216 (Butyl 2-methylbutanoate)

InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl 2-methylbutanoic acidGenerator
alpha-Butyl 2-methylbutylateHMDB
Butanoic acid, 2-methyl-, butyl esterHMDB
Butyl 2-methylbutyrateHMDB
BUTYL-2-methylbutyrATEHMDB
Butyric acid, 2-methyl-, butyl esterHMDB
FEMA 3393HMDB
N-Butyl 2-methyl butyrateHMDB
N-Butyl 2-methylbutyrateHMDB
N-Butyl-2-methylbutyrateHMDB
Butyl 2-methyl-butanoic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namebutyl 2-methylbutanoate
Traditional Namebutyl 2-methylbutanoate
CAS Registry Number15706-73-7
SMILES
CCCCOC(=O)C(C)CC
InChI Identifier
InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
InChI KeyOTKQNSSMCDLVQV-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 Point179.00 °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 Solubility0.6 g/LALOGPS
logP3.4ALOGPS
logP2.93ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.09 m³·mol⁻¹ChemAxon
Polarizability19.23 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]+136.23731661259
DarkChem[M-H]-134.02631661259
DeepCCS[M+H]+144.28930932474
DeepCCS[M-H]-141.45630932474
DeepCCS[M-2H]-178.35930932474
DeepCCS[M+Na]+153.64730932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.732859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl 2-methylbutanoateCCCCOC(=O)C(C)CC1248.8Standard polar33892256
Butyl 2-methylbutanoateCCCCOC(=O)C(C)CC1023.5Standard non polar33892256
Butyl 2-methylbutanoateCCCCOC(=O)C(C)CC1062.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0a4i-9100000000-bfda478a0239c2a9e67c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0a4i-9100000000-bfda478a0239c2a9e67c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9100000000-111244533db47281dffc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 2-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 2-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-6900000000-f75dc87b2eb5ab79d4e82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0a4i-9200000000-8f2a80b06d3d235360752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-c75629eeca951388a3ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0a4i-2900000000-310c3afd41353c000e2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0zfr-7900000000-2a8bccafc298d3f458572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9100000000-bddee99583b503b864df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 10V, Positive-QTOFsplash10-0a4r-9200000000-4fea9b295fca4a4897932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0a4r-9000000000-66d8bc8b23c87d83c9b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-ba4d2605a36730a2ae092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0pba-5900000000-75d66d01060844afa2e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0k92-9800000000-068cd3520e1589468c2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0zfr-9200000000-ca1775f2d9dae3ee28d42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-22Wishart 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 and Quantified0-37285.608 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected and Quantified0-61889.896 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
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 ]
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 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018748
KNApSAcK IDC00052985
Chemspider ID55692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007621
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.