Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2019-11-27 17:15:24 UTC
Primary IDFDB008740
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 tasting compound. 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.
CAS Number939-48-0
Structure
Thumb
Synonyms
SynonymSource
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
Isopropyl benzoatedb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC namepropan-2-yl benzoate
InChI IdentifierInChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyFEXQDZTYJVXMOS-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC(=O)C1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp 218-219°DFC
Experimental Water SolubilityNot Available
Experimental logP3.18POMONA (1987)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-c5884ecd37b756d09356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-8900001000-4028a03d8838f48863c4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-b80a39a2bcb69dca2a09View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-850387a8ba4df804ae7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-f971f61e9c220deededfView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-1900000000-8be2efde014d7544b08bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-6d9cfab68ff440cc7b25View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d5da71f154e6a419a51aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9800000000-c5884ecd37b756d09356View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-8900001000-4028a03d8838f48863c4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-b80a39a2bcb69dca2a09View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-850387a8ba4df804ae7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-3900000000-f971f61e9c220deededfView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-1900000000-8be2efde014d7544b08bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-7900000000-6d9cfab68ff440cc7b25View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-d5da71f154e6a419a51aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4900000000-4c8fa72d9062181136d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-83e9178b9f6036eca171View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-2e8d814d8fffa98fda84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-af3fbd14a23736004e34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-c3b2968137e13717edeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-82781c5328fd2634ea90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9200000000-cd09fd8b31d7423bef88View in MoNA
ChemSpider ID13065
ChEMBL IDCHEMBL2260721
KEGG Compound IDNot Available
Pubchem Compound ID13654
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32038
CRC / DFC (Dictionary of Food Compounds) IDDVN38-Z:DVN40-U
EAFUS ID1911
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID939-48-0
GoodScent IDrw1034011
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference