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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:09 UTC
Update Date2019-07-23 06:32:46 UTC
HMDB IDHMDB0040592
Secondary Accession Numbers
  • HMDB40592
Metabolite Identification
Common NameAllyl benzoate
DescriptionAllyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Allyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Allyl benzoate is a sweet, berry, and cherry tasting compound. Outside of the human body,.
Structure
Data?1563863566
Synonyms
ValueSource
Allyl benzoic acidGenerator
2-Propenyl benzoateHMDB
3-Dimethylallyl-4-hydroxybenzoateHMDB
Benzoic acid, 2-propenyl esterHMDB
Benzoic acid, allyl esterHMDB
Benzoic acid, allyl ester (8ci)HMDB
Benzoylacrylic acidHMDB
Prop-2-en-1-yl benzoic acidGenerator
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Nameprop-2-en-1-yl benzoate
Traditional Nameprop-2-en-1-yl benzoate
CAS Registry Number583-04-0
SMILES
C=CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChI KeyLYJHVEDILOKZCG-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

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP2.5ALOGPS
logP2.71ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.25 m³·mol⁻¹ChemAxon
Polarizability17.37 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-6900000000-ff25aa923c8a2f7b4cc1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-ff25aa923c8a2f7b4cc1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-5900000000-78bc52646a968124e32fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-3900000000-d6a618b80c073b728f8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-5f8469a47af307b9f139Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-d399851e98ce6ad25cebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-f200d70ab4abccbe5fd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-5900000000-38ab39d9533dfb81d6edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-5eac4d782d336a2e08bfSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020375
KNApSAcK IDNot Available
Chemspider ID21391694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11406
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.. .