Record Information
Version1.0
Creation date2010-04-08 22:06:16 UTC
Update date2019-11-26 03:00:03 UTC
Primary IDFDB004501
Secondary Accession Numbers
  • FDB017573
Chemical Information
FooDB NameHex-cis-3-enyl propionate
DescriptionCis-3-hexenyl propanoate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Cis-3-hexenyl propanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl propanoate is an apple, fresh, and fruity tasting compound found in fruits, herbs and spices, and tea, which makes cis-3-hexenyl propanoate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
cis-3-Hexenyl propanoic acidGenerator
(3Z)-3-Hexenyl propionateHMDB
(Z)-3-Hexen-1-ol, propanoateHMDB
(Z)-3-Hexenyl propanoateHMDB
(Z)-3-Hexenyl propionateHMDB
(Z)-Hex-3-enyl propionateHMDB
1-Propanoate(3Z)-3-hexen-1-olHMDB
3-Hexenyl propionateHMDB
beta ,Laquo gammaraquo -hexenyl propanoate, cisHMDB
beta,gamma-Hexenyl propanoateHMDB
cis-3-Hexenyl N-propionateHMDB
cis-3-Hexenyl propionateHMDB
cis-beta -Hexenyl propionateHMDB
cis-beta-Hexenyl propionateHMDB
FEMA 3933HMDB
Is-3-hexenyl N-propionateHMDB
Propanoate(3Z)-3-hexen-1-olHMDB
Propanoate(Z)-3-hexen-1-olHMDB
Propanoic acid, (Z)-3-hexenyl esterHMDB
Propionate(Z)-3-hexen-1-olHMDB
Propionic acid cis-3-hexenyl esterHMDB
(3Z)-Hex-3-en-1-yl propanoic acidGenerator
Hex-cis-3-enyl propionic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP2.74ALOGPS
logP2.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.23 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O2
IUPAC name(3Z)-hex-3-en-1-yl propanoate
InChI IdentifierInChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChI KeyLGTLDEUQCOJGFP-WAYWQWQTSA-N
Isomeric SMILESCC\C=C/CCOC(=O)CC
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9000000000-113566c588d8678c8221JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9000000000-113566c588d8678c8221JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-875ce5a040a461887480JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7900000000-b2a72bdd27c5d789b4e9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9100000000-24c0e9d6571aa302eb89JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5684bf961afaf3ac457eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9700000000-e18c9124e01ba5090dfdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-74e250270c45971a08a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b00d310af5745b23e9d8JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDHEX-CIS-3-ENYL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).