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Showing metabocard for cis-3-Hexenyl benzoate (HMDB0033379)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:43 UTC
Update Date2019-07-23 06:13:17 UTC
HMDB IDHMDB0033379
Secondary Accession Numbers
  • HMDB33379
Metabolite Identification
Common Namecis-3-Hexenyl benzoate
Descriptioncis-3-Hexenyl benzoate, also known as (Z)-3-hexen-1-ol benzoate or fema 3688, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. cis-3-Hexenyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). cis-3-Hexenyl benzoate is a balsam, fatty, and floral tasting compound. Outside of the human body, cis-3-hexenyl benzoate has been detected, but not quantified in, fruits and tea. This could make cis-3-hexenyl benzoate a potential biomarker for the consumption of these foods.
Structure
Data?1563862397
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 Weight204.2649
Monoisotopic Molecular Weight204.115029756
IUPAC Name(3Z)-hex-3-en-1-yl benzoate
Traditional Name(3Z)-hex-3-en-1-yl benzoate
CAS Registry Number25152-85-6
SMILES
CC\C=C/CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

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 Solubility0.026 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-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 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
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 IDFDB011409
KNApSAcK IDC00029345
Chemspider ID4519192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367706
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .