Hmdb loader

Showing metabocard for 2-Methylpropyl benzoate (HMDB0040583)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:08:40 UTC
Update Date2023-02-21 17:28:22 UTC
HMDB IDHMDB0040583
Secondary Accession Numbers
  • HMDB40583
Metabolite Identification
Common Name2-Methylpropyl benzoate
Description2-Methylpropyl benzoate, also known as benzoic acid isobutyl ester, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl benzoate is a sweet, balsam, and fruity tasting compound. 2-Methylpropyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make 2-methylpropyl benzoate a potential biomarker for the consumption of these foods. 2-Methylpropyl benzoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Methylpropyl benzoate.
Structure
Data?1677000502
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040583 (2-Methylpropyl benzoate)

  Mrv0541 05061311572D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040583 (2-Methylpropyl benzoate)

HMDB0040583
     RDKit          3D
2-Methylpropyl benzoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.3495    0.3012    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.0559    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.0978   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.9222   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.9074   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -0.1924   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.2653   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.1103   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.0885    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.2055    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.0833    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -1.1220   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.2122   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.9390    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    0.8950    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -0.6252    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.0826   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.8858   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    0.8161    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.5224   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    1.9489   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.6888   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.9148    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.1548    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    0.1979    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.9729   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.1603   -0.8876 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0040583 (2-Methylpropyl benzoate)

  Mrv0541 05061311572D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040583

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <INCHI_KEY>
KYZHGEFMXZOSJN-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.17224696312652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl benzoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.221025956

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.891151031088727

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.82750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040583 (2-Methylpropyl benzoate)

HMDB0040583
     RDKit          3D
2-Methylpropyl benzoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.3495    0.3012    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.0559    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    0.0978   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    0.9222   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.9074   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -0.1924   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.2653   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.1103   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.0885    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.2055    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.0833    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -1.1220   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -1.2122   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.9390    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    0.8950    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -0.6252    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.0826   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.8858   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    0.8161    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.5224   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    1.9489   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.6888   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.9148    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.1548    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    0.1979    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -1.9729   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.1603   -0.8876 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0040583 (2-Methylpropyl benzoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   13                                                       
CONECT    9    1    2    8                                                  
CONECT   10    6    7   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0040583 (2-Methylpropyl benzoate)

COMPND    HMDB0040583
HETATM    1  C1  UNL     1      -2.350   0.301   1.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.573  -0.056   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.034   0.098  -0.284  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.790   0.922  -0.728  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.418   0.907  -0.481  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.408  -0.192  -0.651  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.089  -1.265  -1.056  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.853  -0.110  -0.361  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.370   1.089   0.085  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.710   1.205   0.365  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.488   0.083   0.180  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.985  -1.122  -0.265  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.637  -1.212  -0.539  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.172   0.939   1.936  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.409   0.895   1.690  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.211  -0.625   2.130  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.210  -1.083  -0.107  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.554  -0.886  -0.319  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.546   0.816   0.382  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.127   0.522  -1.319  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.177   1.949  -0.566  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.036   0.689  -1.802  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.685   1.915   0.200  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.106   2.155   0.716  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.548   0.198   0.409  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.660  -1.973  -0.389  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.248  -2.160  -0.888  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
END
Download

SMILES for HMDB0040583 (2-Methylpropyl benzoate)

CC(C)COC(=O)C1=CC=CC=C1
Download

INCHI for HMDB0040583 (2-Methylpropyl benzoate)

InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzoic acid isobutyl esterChEBI
Benzoate isobutyl esterGenerator
2-Methylpropyl benzoic acidGenerator
Benzoic acid, 2-methylpropyl esterHMDB
Benzoic acid, isobutyl esterHMDB
Benzoic acid, isobutyl ester (6ci,7ci,8ci)HMDB
FEMA 2185HMDB
Isobutyl benzoateHMDB
Isobutyl benzoic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-methylpropyl benzoate
Traditional Name2-methylpropyl benzoate
CAS Registry Number120-50-3
SMILES
CC(C)COC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyKYZHGEFMXZOSJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point242.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility98.34 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.230The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB020365
KNApSAcK IDC00055632
Chemspider ID55007
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61048
PDB IDNot Available
ChEBI ID87500
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013272
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.. .