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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:24 UTC
Update Date2019-07-23 06:10:10 UTC
HMDB IDHMDB0032038
Secondary Accession Numbers
  • HMDB32038
Metabolite Identification
Common NameIsopropyl benzoate
DescriptionIsopropyl benzoate, also known as fema 2932, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Isopropyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl benzoate is a sweet, balsamic, and floral. Outside of the human body, isopropyl benzoate has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, fruits, and pomes. This could make isopropyl benzoate a potential biomarker for the consumption of these foods.
Structure
Data?1563862210
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.18Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.72ALOGPS
logP2.75ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.25 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-c5884ecd37b756d09356Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-8900001000-4028a03d8838f48863c4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-b80a39a2bcb69dca2a09Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-850387a8ba4df804ae7dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-f971f61e9c220deededfSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-1900000000-8be2efde014d7544b08bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-6d9cfab68ff440cc7b25Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d5da71f154e6a419a51aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-c5884ecd37b756d09356Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-8900001000-4028a03d8838f48863c4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-b80a39a2bcb69dca2a09Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-850387a8ba4df804ae7dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-f971f61e9c220deededfSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-1900000000-8be2efde014d7544b08bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-6d9cfab68ff440cc7b25Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d5da71f154e6a419a51aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4900000000-4c8fa72d9062181136d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-83e9178b9f6036eca171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-2e8d814d8fffa98fda84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-af3fbd14a23736004e34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-c3b2968137e13717edeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-82781c5328fd2634ea90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9200000000-cd09fd8b31d7423bef88Spectrum
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
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.. .