CIS-3-HEXENYL BENZOATE (CHEM005976)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:40 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM005976
Identification
Common NameCIS-3-HEXENYL BENZOATE
ClassSmall Molecule
Descriptioncis-3-Hexenyl benzoate is found in fruits. cis-3-Hexenyl benzoate is a constituent of black tea aroma. Also present in bilberry, lingon berry, cowberry and feijoa fruit and peel. cis-3-Hexenyl benzoate is a flavouring agent.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
cis-3-Hexenyl benzoic acidGenerator
(3Z)-3-Hexenyl benzoateHMDB
(Z)-3-Hexen-1-ol benzoateHMDB
(Z)-3-Hexen-1-yl benzoateHMDB
(Z)-3-Hexen-1-yl-benzoateHMDB
3-Hexenyl ester(Z)-benzoic acidHMDB
Benzoic acid cis-3-hexenyl esterHMDB
cis-3-HEXENYLBENZOATEHMDB
cis-Hexenyl-3-benzoateHMDB
FEMA 3688HMDB
Hex-3(Z)-enyl benzoateHMDB
Z-Hex-3-en-1-yl benzoateHMDB
(3Z)-Hex-3-en-1-yl benzoic acidGenerator
Chemical FormulaC13H16O2
Average Molecular Mass204.265 g/mol
Monoisotopic Mass204.115 g/mol
CAS Registry Number25152-85-6
IUPAC Name(3Z)-hex-3-en-1-yl benzoate
Traditional Name(3Z)-hex-3-en-1-yl benzoate
SMILESCC\C=C/CCOC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
InChI KeyBCOXBEHFBZOJJZ-ARJAWSKDSA-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 Solubility0.026 g/LALOGPS
logP4.01ALOGPS
logP3.83ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.28 m³·mol⁻¹ChemAxon
Polarizability23.5 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)splash10-0arr-9200000000-81473c0496fc70351f74Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9200000000-81473c0496fc70351f74Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-24ce24a8a400301321f1Spectrum
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, Positivesplash10-0a4i-4590000000-c298928447b5a209f0c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9510000000-b14533d3e60c2e098656Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9400000000-73f1d324b8e569da5003Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2390000000-6a51e4dc0ebb2b14427bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fmi-4920000000-8faaff6228db81dd742eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-aa7ab13bab5a978c797dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2290000000-a447828716a58558249dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-439f09e35f1256bc4ba4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-45e282b3ab3faf17eda7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6930000000-c1bbdcd8df87eee6ff0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8900000000-a983e11ecd6fb207d0c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-a8c09a6fa2c563a4bfecSpectrum
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 IDHMDB0033379
FooDB IDFDB011409
Phenol Explorer IDNot Available
KNApSAcK IDC00029345
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4519192
ChEBI IDNot Available
PubChem Compound ID5367706
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.