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Showing Compound Ethyl trans-2-methyl-2-pentenoate (FDB009410)

Record Information
Version1.0
Creation date2010-04-08 22:08:34 UTC
Update date2018-05-28 23:23:29 UTC
Primary IDFDB009410
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl trans-2-methyl-2-pentenoate
DescriptionEthyl trans-2-methyl-2-pentenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl trans-2-methyl-2-pentenoate.
CAS Number1617-40-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl trans-2-methyl-2-pentenoic acidGenerator
2-Pentenoic acid, 2-methyl-, ethyl esterHMDB
Ethyl (2E)-2-methyl-2-pentenoateHMDB
Ethyl (e)-2-methylpent-2-en-1-OateHMDB
Ethyl 2-methylpent-2-en-1-OateHMDB
ethyl (2E)-2-methyl-2-pentenoatebiospider
Ethyl (E)-2-methylpent-2-en-1-oatebiospider
Ethyl 2-methylpent-2-en-1-oatebiospider
Predicted Properties
PropertyValueSource
Water Solubility2.92 g/LALOGPS
logP2.86ALOGPS
logP2.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.44 m³·mol⁻¹ChemAxon
Polarizability16.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O2
IUPAC nameethyl (2E)-2-methylpent-2-enoate
InChI IdentifierInChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h6H,4-5H2,1-3H3/b7-6+
InChI KeyHYQYCHQAUPHFKX-VOTSOKGWSA-N
Isomeric SMILESCCOC(=O)C(\C)=C\CC
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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 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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl trans-2-methyl-2-pentenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kb-9000000000-824cf4b7fe7db79b0f1bSpectrum
Predicted GC-MSEthyl trans-2-methyl-2-pentenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-7bb9052bfdfcce4ec1f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-6f9ff6e687e57d1ca8a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-992e14f6af29e637a8242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-8892f7f113eb026bea282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9800000000-e34f3898274f765811f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-c289d2cd278e5d89e94e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9000000000-8427ab9d484cfc482a822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-d22266e12030cb3116d42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-5bf622dd69b1306c9d412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-d2d7e0e0a4bc977bee0f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9100000000-b9d16727776f7b313a9a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9000000000-e31214c77855bfe3ac672021-09-23View Spectrum
NMRNot Available
ChemSpider ID4940958
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6436311
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32278
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1315
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1433071
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
fruity
  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