PRENYL BENZOATE (CHEM007290)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:23:44 UTC
Update Date2016-11-09 01:09:54 UTC
Accession NumberCHEM007290
Identification
Common NamePRENYL BENZOATE
ClassSmall Molecule
DescriptionPrenyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Prenyl benzoate is a balsam, chocolate, and fruity tasting compound. Prenyl benzoate is used as a food additive (EAFUS: Everything Added to Food in the United States).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Prenyl benzoic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-benzoateHMDB
2-Buten-1-ol, 3-methyl-, benzoateHMDB
3-Methyl-2-butenyl benzoateHMDB
3-Methylbut-2-enyl benzoateHMDB
Benzoic acid, 3-methyl-2-butenyl esterHMDB
3-Methylbut-2-en-1-yl benzoic acidHMDB
2-Methyl-4-benzoyloxy-2-buteneHMDB
3-Methylbut-2-en-1-yl benzoateHMDB
Prenyl benzoateHMDB
Chemical FormulaC12H14O2
Average Molecular Mass190.238 g/mol
Monoisotopic Mass190.099 g/mol
CAS Registry Number5205-11-8
IUPAC Name3-methylbut-2-en-1-yl benzoate
Traditional Name3-methylbut-2-en-1-yl benzoate
SMILESCC(C)=CCOC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C12H14O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChI KeyINVWRXWYYVMFQC-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.26ALOGPS
logP3.34ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.2 m³·mol⁻¹ChemAxon
Polarizability21.64 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9200000000-ff260d9f3b3a70eb5fadSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-066r-9200000000-ff260d9f3b3a70eb5fadSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-a77748d4560e922aa386Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-3900000000-dbb1f54e62eaf09db734Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9400000000-e54a9dba0aff874b342fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9500000000-1bb12544f004d1575dd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-646a50b7fec8b1c80873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4900000000-1a3b196addae213345dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-592a725bd920f2a1dfecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-23a91098cada61d0d1d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-cb6e67f4da0d697f3d06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-fc58e0949de9ca4842ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9400000000-d7a457eea2e2d36db9ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9400000000-729673372ebf1ece252aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9600000000-4f0ab5ceeac9bd78aa6bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032488
FooDB IDFDB010134
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19991
ChEBI IDNot Available
PubChem Compound ID21265
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.