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Showing metabocard for Benzyl 3-methylbutanoate (HMDB0032043)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:25 UTC
Update Date2023-02-21 17:21:31 UTC
HMDB IDHMDB0032043
Secondary Accession Numbers
  • HMDB32043
Metabolite Identification
Common NameBenzyl 3-methylbutanoate
DescriptionBenzyl 3-methylbutanoate, also known as benzyl isopentanoate or benzyl isovalerate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Benzyl 3-methylbutanoate.
Structure
Data?1677000091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032043 (Benzyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032043 (Benzyl 3-methylbutanoate)

HMDB0032043
     RDKit          3D
Benzyl 3-methylbutanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.8898    0.1416    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.4717   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.1000   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.1147   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5538    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.1865    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.2640    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.6592    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.1762    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.0839    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.5759    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.7845   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.4713   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.9501   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.3596    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.1415    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.4863    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.5735   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -0.1814   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.2183   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.2038   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -0.5280   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.0016   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.2873    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.7828    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7086    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    2.5593    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.2348   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.0662   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.9526   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
  3 19  1  0
  3 20  1  0
  3 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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3D SDF for HMDB0032043 (Benzyl 3-methylbutanoate)


  Mrv0541 05061306192D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032043

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
HVJKZICIMIWFCP-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.76701621094097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.079145067333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047507227048933

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.80190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032043 (Benzyl 3-methylbutanoate)

HMDB0032043
     RDKit          3D
Benzyl 3-methylbutanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.8898    0.1416    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.4717   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.1000   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.1147   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.5538    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.1865    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.2640    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.6592    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.1762    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.0839    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.5759    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.7845   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.4713   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.9501   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.3596    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    1.1415    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.4863    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -1.5735   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -0.1814   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.2183   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.2038   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -0.5280   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.0016   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.2873    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.7828    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7086    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    2.5593    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.2348   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -1.0662   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.9526   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
  3 19  1  0
  3 20  1  0
  3 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 HMDB0032043 (Benzyl 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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   10   12                                                       
CONECT    9   11   14                                                       
CONECT   10    1    2    8                                                  
CONECT   11    6    7    9                                                  
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032043 (Benzyl 3-methylbutanoate)

COMPND    HMDB0032043
HETATM    1  C1  UNL     1      -3.890   0.142   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.378  -0.472  -0.538  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.197   0.100  -1.681  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.946  -0.115  -0.796  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.002  -0.554   0.241  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.403  -1.186   1.231  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.335  -0.264   0.117  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.286  -0.659   1.080  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.613  -0.176   0.615  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.008   1.084   1.011  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.237   1.576   0.602  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.039   0.784  -0.198  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.652  -0.471  -0.597  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.428  -0.950  -0.184  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.111   0.360   1.482  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.334   1.142   0.463  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.716  -0.486   1.165  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.549  -1.574  -0.563  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.254  -0.181  -1.569  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.136   1.218  -1.561  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.824  -0.204  -2.667  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.647  -0.528  -1.803  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.879   1.002  -0.948  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.045  -0.287   2.084  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.302  -1.783   1.073  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.366   1.709   1.648  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.551   2.559   0.908  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.997   1.235  -0.485  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.290  -1.066  -1.216  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.117  -1.953  -0.501  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   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 HMDB0032043 (Benzyl 3-methylbutanoate)

CC(C)CC(=O)OCC1=CC=CC=C1
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INCHI for HMDB0032043 (Benzyl 3-methylbutanoate)

InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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Synonyms
ValueSource
Benzyl 3-methylbutanoic acidGenerator
Benzyl 3-methyl butyrateHMDB
Benzyl 3-methylbutyrateHMDB
Benzyl isopentanoateHMDB
Benzyl isovalerateHMDB
Benzyl isovalerianateHMDB
Butanoic acid, 3-methyl-, phenylethyl esterHMDB
Butanoic acid, 3-methyl-, phenylmethyl esterHMDB
FEMA 2152HMDB
Isopentanoic acid, phenylmethyl esterHMDB
Isopropyl acetic acid, benzyl esterHMDB
Isovaleric acid, benzyl esterHMDB
Phenyl methyl 3-methyl butanoateHMDB
Phenylmethyl (benzyl) isovalerateHMDB
Phenylmethyl 3-methylbutanoateHMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Namebenzyl 3-methylbutanoate
Traditional Namebenzyl 3-methylbutanoate
CAS Registry Number103-38-8
SMILES
CC(C)CC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyHVJKZICIMIWFCP-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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point116.00 °C. @ 9.00 mm HgThe Good Scents Company Information System
Water Solubility78.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.26Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.35ALOGPS
logP3.08ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability21.77 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
DarkChem[M+H]+144.81631661259
DarkChem[M-H]-142.67631661259
DeepCCS[M+H]+144.25430932474
DeepCCS[M-H]-141.54230932474
DeepCCS[M-2H]-177.88230932474
DeepCCS[M+Na]+153.42130932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.732859911
AllCCS[M+NH4]+146.432859911
AllCCS[M+Na]+147.532859911
AllCCS[M-H]-146.932859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-148.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl 3-methylbutanoateCC(C)CC(=O)OCC1=CC=CC=C11892.2Standard polar33892256
Benzyl 3-methylbutanoateCC(C)CC(=O)OCC1=CC=CC=C11388.7Standard non polar33892256
Benzyl 3-methylbutanoateCC(C)CC(=O)OCC1=CC=CC=C11422.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0006-9100000000-f2c708c08313abae60ff2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0006-9100000000-f2c708c08313abae60ff2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-391ce66784be72097ab42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl 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 - Benzyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0006-4900000000-53025bfdd9610ed4b07a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 20V, Positive-QTOFsplash10-052f-9300000000-9aaf4c617ec9a819612f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 40V, Positive-QTOFsplash10-052f-9000000000-ee40ab24a4a978d93be92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 10V, Negative-QTOFsplash10-000x-5900000000-9ea24bad5e4d6efd27422015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 20V, Negative-QTOFsplash10-001l-9600000000-f92c42c35ed5a2f0f3332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 40V, Negative-QTOFsplash10-004i-9100000000-73c9c6bad0420aa084602015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0a6u-2900000000-5d5fb55be0488d562f362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0002-9100000000-dd6c9bc56bd1a94804132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 40V, Negative-QTOFsplash10-00mo-9000000000-74ab5a795b960ec4acac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0006-9000000000-d6861894f08da442c71c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0006-9100000000-b56a1030aee023d78ea32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0006-9000000000-8710ccd598984d39e9822021-09-22Wishart 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
  • Membrane
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 IDFDB008747
KNApSAcK IDNot Available
Chemspider ID7368
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .