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Showing Compound Methyl 4Z-octenoate (FDB019444)

Record Information
Version1.0
Creation date2010-04-08 22:14:21 UTC
Update date2019-11-26 03:17:29 UTC
Primary IDFDB019444
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 4Z-octenoate
DescriptionMethyl 4Z-octenoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 4Z-octenoate.
CAS Number21063-71-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl 4Z-octenoic acidGenerator
(Z)-Methyl 4-octenoateHMDB
4-Octenoic acid, methyl esterHMDB
cis-4-Octenoic acid, methyl esterHMDB
FEMA 3367HMDB
Methyl (4E)-4-octenoateHMDB
Methyl (4Z)-4-octenoateHMDB
Methyl (Z)-4-octenoateHMDB
Methyl (Z)-oct-4-enoateHMDB
Methyl cis-4-octenoateHMDB
Methyl ester(4Z)-4-octenoic acidHMDB
Methyl ester(Z)-4-octenoic acidHMDB
Methyl 4Z-octenoatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP3.02ALOGPS
logP2.48ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability18.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O2
IUPAC namemethyl (4E)-oct-4-enoate
InChI IdentifierInChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeySSPBQLGVUAXSMH-AATRIKPKSA-N
Isomeric SMILESCCC\C=C\CCC(=O)OC
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.19%; H 10.32%; O 20.48%DFC
Melting PointNot Available
Boiling PointBp11 90°DFC
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
Predicted GC-MSMethyl 4Z-octenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-069r-9200000000-bbda0e207a421777b04cSpectrum
Predicted GC-MSMethyl 4Z-octenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0900000000-8fe7d9488c9bff89c5382017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-9500000000-c95394c410d1d6ec3d532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9000000000-7e8c450ca3e59def13502017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1f175c5f79adcc0364012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-1900000000-bd79de481ed1fe941c1d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-14ac6886da254fb099122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aos-9100000000-8157860c6ff12458562c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mx-9000000000-3e6ad4a268959f9660582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3bbed722861b7a8cc82d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-0900000000-4aa91bce002c4d3602f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-28e38b20ec09d41e37f02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-381b429884fe72ca25922021-09-22View Spectrum
NMRNot Available
ChemSpider ID4518535
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5366856
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39794
CRC / DFC (Dictionary of Food Compounds) IDLZB30-V:LZB33-Y
EAFUS ID2427
Dr. Duke IDMETHYL-CIS-(4?)-OCTENOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007001
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.
pineapple
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).