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Showing metabocard for Isopropyl benzoate (HMDB0032038)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:24 UTC
Update Date2023-02-21 17:21:31 UTC
HMDB IDHMDB0032038
Secondary Accession Numbers
  • HMDB32038
Metabolite Identification
Common NameIsopropyl benzoate
DescriptionIsopropyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Isopropyl benzoate is a sweet, balsamic, and floral tasting compound. Isopropyl benzoate has been detected, but not quantified in, several different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), fruits, and pomes. This could make isopropyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopropyl benzoate.
Structure
Data?1677000091
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032038 (Isopropyl benzoate)

  Mrv0541 05061306192D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032038 (Isopropyl benzoate)

HMDB0032038
     RDKit          3D
Isopropyl benzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.8019   -0.5517   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.3832   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.3783    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.3641   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.7293    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.7746    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.6534    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.5229   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.5895   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.4901    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.6563    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.7460    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.0912   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -1.0986   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.4248   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.6318    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -2.3652    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.5194    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -0.9873    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.3749   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.5205   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4295    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    2.5385    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.6723    0.9685 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0032038 (Isopropyl benzoate)

  Mrv0541 05061306192D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032038

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
FEXQDZTYJVXMOS-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.077000225067206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl benzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.7501057593333336

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8971318447513825

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.25070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-isopropylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032038 (Isopropyl benzoate)

HMDB0032038
     RDKit          3D
Isopropyl benzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.8019   -0.5517   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.3832   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.3783    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.3641   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.7293    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.7746    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.6534    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.5229   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.5895   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    0.4901    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.6563    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    1.7460    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.0912   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804   -1.0986   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    0.4248   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.6318    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -2.3652    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -1.5194    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -0.9873    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.3749   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.5205   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    0.4295    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    2.5385    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.6723    0.9685 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0032038 (Isopropyl 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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2   12                                                  
CONECT    9    6    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032038 (Isopropyl benzoate)

COMPND    HMDB0032038
HETATM    1  C1  UNL     1      -2.802  -0.552  -1.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.365  -0.383  -0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.970  -1.378   0.751  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.957  -0.364  -0.143  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.221   0.729   0.253  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.810   1.775   0.590  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.223   0.653   0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.863  -0.523  -0.109  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.216  -0.590  -0.089  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.947   0.490   0.302  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.330   1.656   0.680  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.958   1.746   0.668  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.000  -1.091  -2.154  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.780  -1.099  -1.692  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.917   0.425  -2.117  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.702   0.632   0.141  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.168  -2.365   0.294  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.258  -1.519   1.587  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.952  -0.987   1.090  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.255  -1.375  -0.418  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.697  -1.520  -0.391  1.00  0.00           H  
HETATM   22  H10 UNL     1       5.024   0.429   0.315  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.906   2.539   0.999  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.481   2.672   0.968  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0032038 (Isopropyl benzoate)

CC(C)OC(=O)C1=CC=CC=C1
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INCHI for HMDB0032038 (Isopropyl benzoate)

InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isopropyl benzoic acidGenerator
1-Methylethyl benzoateHMDB
Benzoic acid isopropyl esterHMDB
Benzoic acid, 1-methylethyl esterHMDB
Benzoic acid, isopropyl esterHMDB
FEMA 2932HMDB
Isopropylester kyseliny benzooveHMDB
Propan-2-yl benzoic acidGenerator
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namepropan-2-yl benzoate
Traditional NameO-isopropylbenzoic acid
CAS Registry Number939-48-0
SMILES
CC(C)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyFEXQDZTYJVXMOS-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility126 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.18Not Available
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 IDFDB008740
KNApSAcK IDNot Available
Chemspider ID13065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034011
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.. .