Record Information
Version1.0
Creation date2011-03-30 21:42:17 UTC
Update date2018-05-29 01:52:27 UTC
Primary IDFDB021772
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-3-Hexenoic acid
DescriptionFlavouring ingredient; Isol from black tea variety assamica [CCD]
CAS Number4219-24-3
Structure
Thumb
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
cis-Hex-3-enoateGenerator
3-HexenoateHMDB
(3E)-3-Hexenoic acidHMDB
2-Pentene-1-carboxylic acidHMDB
FEMA 3170HMDB
Hydrosorbic acidHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-07dx-9000000000-1796c6f6412740199482View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-07dx-9000000000-1796c6f6412740199482View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-eb72564cfd5feb1960c7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-9200000000-56b6bd5e2a77ed8654b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9600000000-706d2cd2eb15a01e605eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-458c566c19cf4bd17e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-412d1aed22bbc24c8302View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-8762b18dddd2835fa1a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-9800000000-dc5efb5d4456c273153eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9000000000-f8d506b9b12a169a61ddView in MoNA
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
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