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Showing metabocard for Benzyl 2-methylbutanoate (HMDB0303579)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:59:12 UTC
Update Date2021-09-24 02:59:12 UTC
HMDB IDHMDB0303579
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzyl 2-methylbutanoate
DescriptionBenzyl 2-methylbutanoate is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl 2-methylbutanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl 2-methylbutanoate can be found in spearmint, which makes benzyl 2-methylbutanoate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303579 (Benzyl 2-methylbutanoate)


  Mrv0541 02241215272D          

 14 14  0  0  0  0            999 V2000
   -0.3581    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303579 (Benzyl 2-methylbutanoate)

HMDB0303579
     RDKit          3D
Benzyl 2-methylbutanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.8438    1.7514   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.8695   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.0482    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.9173    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.8841    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.1540    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.3692    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.2513    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.5265   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.8521   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.4629   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.7090   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -0.6526   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.2378   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    2.2037   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    2.5559    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    1.4633   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.2316   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.5855    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -0.6689    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -0.8288   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.9790    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -2.0008   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.8420    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    1.4277    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    2.5590   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    1.1615   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -1.3080   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -2.3377   -0.2385 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0303579 (Benzyl 2-methylbutanoate)


  Mrv0541 02241215272D          

 14 14  0  0  0  0            999 V2000
   -0.3581    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303579

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

> <INCHI_KEY>
PTKDIBUNVYIPOD-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.843252584026217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-methylbutanoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.335112249333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0803995991649105

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.827800000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303579 (Benzyl 2-methylbutanoate)

HMDB0303579
     RDKit          3D
Benzyl 2-methylbutanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.8438    1.7514   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    0.8695   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.0482    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -0.9173    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.8841    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.1540    0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.3692    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -1.2513    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -0.5265   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.8521   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.4629   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.7090   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -0.6526   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.2378   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    2.2037   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.1729   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    2.5559    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    1.4633   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.2316   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.5855    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -0.6689    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -0.8288   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.9790    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -2.0008   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.8420    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    1.4277    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    2.5590   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    1.1615   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -1.3080   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -2.3377   -0.2385 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
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PDB for HMDB0303579 (Benzyl 2-methylbutanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.668   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.665   3.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000   3.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.333   3.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.665   0.771   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.333   0.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.665  -0.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.668  -1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.002  -0.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.333  -1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.333  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.002  -3.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.668  -3.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303579 (Benzyl 2-methylbutanoate)

COMPND    HMDB0303579
HETATM    1  C1  UNL     1      -3.844   1.751  -0.483  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.638   0.870  -0.709  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.426  -0.048   0.474  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.646  -0.917   0.655  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.224  -0.884   0.326  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.340  -2.154   0.322  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.054  -0.369   0.187  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.151  -1.251   0.051  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.432  -0.526  -0.085  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.547   0.852  -0.079  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.783   1.463  -0.212  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.927   0.709  -0.353  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.846  -0.653  -0.363  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.604  -1.238  -0.229  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.191   2.204  -1.432  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.682   1.173  -0.055  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.517   2.556   0.230  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.756   1.463  -0.957  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.859   0.232  -1.599  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.280   0.585   1.387  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.145  -0.669   1.621  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.323  -0.829  -0.216  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.333  -1.979   0.700  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.990  -2.001  -0.755  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.222  -1.842   1.009  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.632   1.428   0.033  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.854   2.559  -0.205  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.904   1.161  -0.458  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.706  -1.308  -0.470  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.551  -2.338  -0.239  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   20
CONECT    4   21   22   23
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END
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SMILES for HMDB0303579 (Benzyl 2-methylbutanoate)

CCC(C)C(=O)OCC1=CC=CC=C1
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INCHI for HMDB0303579 (Benzyl 2-methylbutanoate)

InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
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Synonyms
ValueSource
Benzyl 2-methylbutanoic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Namebenzyl 2-methylbutanoate
Traditional Namebenzyl 2-methylbutanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChI KeyPTKDIBUNVYIPOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.3ALOGPS
logP3.34ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.83 m³·mol⁻¹ChemAxon
Polarizability21.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.60232859911
AllCCS[M+H-H2O]+139.5932859911
AllCCS[M+Na]+148.41232859911
AllCCS[M+NH4]+147.33632859911
AllCCS[M-H]-147.26532859911
AllCCS[M+Na-2H]-148.11632859911
AllCCS[M+HCOO]-149.13632859911
DeepCCS[M+H]+143.66530932474
DeepCCS[M-H]-141.05330932474
DeepCCS[M-2H]-177.0230932474
DeepCCS[M+Na]+152.55930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 10V, Positive-QTOFsplash10-0006-9800000000-722248a3fc7bbce7c5742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0006-9100000000-d7a49710e8c366eb0c8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 40V, Positive-QTOFsplash10-052f-9000000000-07696b1a62611a7017692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0006-2900000000-f1272ec049ba357e55ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0zgl-9800000000-2470bbb4f66fea624b612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 40V, Negative-QTOFsplash10-056r-9000000000-03cd4eb4906c18bc00fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 10V, Positive-QTOFsplash10-0006-9000000000-c3691a1f2d9c132a4ac82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0006-9000000000-903a9a228686b46f7d122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-8323e0e225db2b1171332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0006-4900000000-349eba2fadf0e54aedc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0007-9100000000-2dfef53a7048b35689602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0ukc-9000000000-7b64a90aa3e3d2add2e32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016099
KNApSAcK IDNot Available
Chemspider ID82934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available