Record Information
Version1.0
Creation date2010-04-08 22:07:59 UTC
Update date2018-05-28 23:17:30 UTC
Primary IDFDB008236
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 4-pentenoate
DescriptionEthyl 4-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 4-pentenoate.
CAS Number1968-40-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl 4-pentenoic acidGenerator
4-Ethoxycarbonylbut-1-eneHMDB
4-Pentenoic acid, ethyl esterHMDB
Ethyl pent-4-en-1-OateHMDB
Ethyl pent-4-enoateHMDB
Ethyl 4-pentenoatebiospider
Ethyl pent-4-en-1-oatebiospider
Predicted Properties
PropertyValueSource
Water Solubility8.86 g/LALOGPS
logP2.05ALOGPS
logP1.57ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.03 m³·mol⁻¹ChemAxon
Polarizability14.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O2
IUPAC nameethyl pent-4-enoate
InChI IdentifierInChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3
InChI KeyPTVSRINJXWDIKP-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC=C
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
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
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.60%; H 9.44%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp 144-146°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-MSEthyl 4-pentenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0563-9000000000-a1dd75bcf39ede9cb2b7Spectrum
Predicted GC-MSEthyl 4-pentenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5900000000-1272cfb2c52de00adf10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003v-9200000000-0fc33bc73e8189e841dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a0ed30457848fe6fcf54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-9800000000-318b7f3f83d217f5c41dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-9200000000-eb4d3b8aba8cb83c5686Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0537-9000000000-1d1398c18d85b64ec469Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9100000000-1d396280b9efef93e4c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-531596cc235afefa1a5dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kaj-9000000000-d6a49791f763b87bd162Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053u-9000000000-caef5730a987a8e8f1d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-fd86b8536c928c5702a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-d407d56a74257ba50d01Spectrum
NMRNot Available
ChemSpider ID67356
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74786
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31603
CRC / DFC (Dictionary of Food Compounds) IDDDV52-R:DDV53-S
EAFUS ID1294
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023051
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
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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.
caramel
  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