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Showing Compound Hex-3-en-1-yl acetate (FDB006478)

Record Information
Version1.0
Creation date2010-04-08 22:07:10 UTC
Update date2019-11-26 03:01:09 UTC
Primary IDFDB006478
Secondary Accession Numbers
  • FDB009189
Chemical Information
FooDB NameHex-3-en-1-yl acetate
DescriptionCis-5-octenoic acid, also known as cis-5-octenoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, cis-5-octenoic acid is considered to be a fatty acid lipid molecule. Cis-5-octenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cis-5-octenoic acid has a fatty and greasy taste.
CAS Number41653-97-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.27 g/LALOGPS
logP2.46ALOGPS
logP2.34ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)5.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.39 m³·mol⁻¹ChemAxon
Polarizability16.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O2
IUPAC name(5Z)-oct-5-enoic acid
InChI IdentifierInChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h3-4H,2,5-7H2,1H3,(H,9,10)/b4-3-
InChI KeyRRGOKSYVAZDNKR-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CCCC(O)=O
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHex-3-en-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-9000000000-06e67eca11f43385a03fSpectrum
Predicted GC-MSHex-3-en-1-yl acetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ds-9300000000-b63caee3906fbf202a98Spectrum
Predicted GC-MSHex-3-en-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-2900000000-f7df3201de8edbc32f4f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0035-9300000000-bd147bb7d19218ac7f402016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-820e10dd41640454a2912016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-3b4bde2973834b69d33b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-7900000000-63c14e5042fa47fc63802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-c8e78af7421b856da4772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r1-9100000000-f3634e45dadc9acae86e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9000000000-d6d77de9447c3431ae5d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-c6ee0847113fefb38f2f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-0900000000-5b1ab8b211060e8bbc432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-0900000000-59f8071ce0276dda1e802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5cf252a230b9c81c9fe02021-09-24View Spectrum
NMRNot Available
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-3-EN-1-YL-ACETATE
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
Processing...
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).