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Showing Compound (Z)-3-Hexenoic acid (FDB021772)

Record Information
Version1.0
Creation date2011-03-30 21:42:17 UTC
Update date2018-05-29 01:52:27 UTC
Primary IDFDB021772
Secondary Accession Numbers
  • FDB008089
Chemical Information
FooDB Name(Z)-3-Hexenoic acid
Description3-Hexenoic acid, also known as (3Z)-3-hexenoate or 6:1, N-3 cis, 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. Based on a literature review a significant number of articles have been published on 3-Hexenoic acid.
CAS Number4219-24-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3Z)-3-Hexenoic acidChEBI
(Z)-3-Hexenoic acidChEBI
(Z)-Hex-3-enoic acidChEBI
6:1, N-3 cisChEBI
C6:1, N-3 cisChEBI
cis-3-Hexenoic acidChEBI
cis-Hex-3-ensaeureChEBI
Hex-3C-enoic acidChEBI
(3Z)-3-HexenoateGenerator
(Z)-3-HexenoateGenerator
(Z)-Hex-3-enoateGenerator
cis-3-HexenoateGenerator
Hex-3C-enoateGenerator
3-HexenoateGenerator
(3E)-3-Hexenoic acidHMDB
2-Pentene-1-carboxylic acidHMDB
FEMA 3170HMDB
Hydrosorbic acidHMDB
cis-Hex-3-enoateGenerator
3-Hexenoic acid, 9CI; (Z)-formdb_source
Hex-3c-enoateGenerator
Hex-3c-enoic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility23.8 g/LALOGPS
logP1.42ALOGPS
logP1.45ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.19 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O2
IUPAC name(3Z)-hex-3-enoic acid
InChI IdentifierInChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
InChI KeyXXHDAWYDNSXJQM-ARJAWSKDSA-N
Isomeric SMILESCC\C=C/CC(O)=O
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
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
PropertyValueReference
Physical stateLiquid
Physical DescriptionLiq.DFC
Mass CompositionC 63.14%; H 8.83%; O 28.03%DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Hexenoic acid, non-derivatized, GC-MS Spectrumsplash10-07dx-9000000000-1796c6f6412740199482Spectrum
GC-MS3-Hexenoic acid, non-derivatized, GC-MS Spectrumsplash10-07dx-9000000000-1796c6f6412740199482Spectrum
Predicted GC-MS3-Hexenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-9000000000-eb72564cfd5feb1960c7Spectrum
Predicted GC-MS3-Hexenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y0-9200000000-56b6bd5e2a77ed8654b2Spectrum
Predicted GC-MS3-Hexenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9600000000-706d2cd2eb15a01e605e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-458c566c19cf4bd17e622016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-412d1aed22bbc24c83022016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-8762b18dddd2835fa1a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-9800000000-dc5efb5d4456c273153e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9000000000-f8d506b9b12a169a61dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-319fba10b832c88f088a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-9000000000-dab61623902cf6d314ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-09cfa6130f7c69f8a3482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9000000000-07a2d7995f6679950bec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-21ed5a3e34951b31ff262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9000000000-777b6e38e565836f5ae12021-09-22View Spectrum
NMRNot Available
ChemSpider ID4511190
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5355152
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31501
CRC / DFC (Dictionary of Food Compounds) IDDBR88-Y:KYH44-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1445951
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grass
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acid
  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