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Showing Compound cis-3-Hexenyl benzoate (FDB011409)

Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2019-11-27 17:18:23 UTC
Primary IDFDB011409
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl benzoate
Description(3Z)-Hex-3-en-1-yl benzoate, also known as 3-hexenyl ester(Z)-benzoic acid or (3z)-hex-3-en-1-yl benzoate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid (3Z)-Hex-3-en-1-yl benzoate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa) (3Z)-Hex-3-en-1-yl benzoate is a balsam, fatty, and floral (3Z)-Hex-3-en-1-yl benzoate has been detected, but not quantified in, fruits and tea. This could make (3Z)-hex-3-en-1-yl benzoate a potential biomarker for the consumption of these foods.
CAS Number25152-85-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3Z)-Hex-3-en-1-yl 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
Benzoic acid, 3-hexenyl ester, (Z)-biospider
cis-3-Hexenyl benzoatedb_source
Z-hex-3-en-1-yl benzoatebiospider
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 RuleYesChemAxon
Chemical FormulaC13H16O2
IUPAC name(3Z)-hex-3-en-1-yl benzoate
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
Isomeric SMILESCC\C=C/CCOC(=O)C1=CC=CC=C1
Average Molecular Weight204.2649
Monoisotopic Molecular Weight204.115029756
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 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.44%; H 7.89%; O 15.67%DFC
Melting PointNot Available
Boiling PointBp6 134-135°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 1.01DFC
Refractive Indexn20D 1.5056DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9200000000-81473c0496fc70351f74View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9200000000-81473c0496fc70351f74View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-24ce24a8a400301321f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4590000000-c298928447b5a209f0c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9510000000-b14533d3e60c2e098656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9400000000-73f1d324b8e569da5003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2390000000-6a51e4dc0ebb2b14427bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fmi-4920000000-8faaff6228db81dd742eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-aa7ab13bab5a978c797dView in MoNA
ChemSpider ID4519192
ChEMBL IDCHEMBL3182851
KEGG Compound IDNot Available
Pubchem Compound ID5367706
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33379
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:GOD80-S
EAFUS ID1650
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00029345
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001381
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  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.
orchid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  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