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Showing Compound Ethyl crotonate (FDB019204)

Record Information
Version1.0
Creation date2010-04-08 22:14:12 UTC
Update date2019-11-26 03:17:14 UTC
Primary IDFDB019204
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl crotonate
DescriptionEthyl crotonate 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 significant number of articles have been published on Ethyl crotonate.
CAS Number623-70-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
cis-Ethyl crotonateChEBI
cis-Ethyl crotonic acidGenerator
Ethyl crotonic acidGenerator
(e)-2-Butenoic acid ethyl esterHMDB
(e)-alpha-Crotonic acid ethyl esterHMDB
(e)-CH3CH=chcooc2h5HMDB
(e)-Ethyl 2-butenoateHMDB
2-Butenoic acid, ethyl ester, (e)- (9ci)HMDB
alpha -Crotonic acid ethyl esterHMDB
Crotonic acid ethyl esterHMDB
Crotonic acid, ethyl esterHMDB
Ethyl (2E)-2-butenoateHMDB
Ethyl (2E)-but-2-enoateHMDB
Ethyl (e)-2-butenoateHMDB
Ethyl (e)-crotonateHMDB
Ethyl crotonate (e)HMDB
Ethyl ester(2E)-2-butenoic acidHMDB
Ethyl ester(e)-2-butenoic acidHMDB
Ethyl ester(e)-crotonic acidHMDB
Ethyl trans-crotonateHMDB
Ethylester kyseliny krotonoveHMDB
FEMA 3486HMDB
trans-2-Butenoic acid ethyl esterHMDB
(E)-2-Butenoic acid ethyl esterbiospider
(E)-CH3CH=CHCOOC2H5biospider
α-crotonic acid ethyl esterbiospider
2-Butenoic acid, ethyl ester, (2E)-biospider
2-Butenoic acid, ethyl ester, (E)-biospider
2-Butenoic acid, ethyl ester, (E)- (9CI)biospider
Alpha-crotonic acid ethyl ester, (e)-biospider
Crotonic acid, ethyl ester, (e)-biospider
ethyl (2E)-but-2-enoatebiospider
ethyl (E)-2-butenoatebiospider
Ethyl 2-butenoate, (E)-biospider
Ethyl crotonatedb_source
Ethyl crotonate [UN1862] [Flammable liquid]biospider
Ethyl ester(2e)-2-butenoic acidHMDB
trans-2-Butenoic Acid ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility9.25 g/LALOGPS
logP1.7ALOGPS
logP1.66ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.48 m³·mol⁻¹ChemAxon
Polarizability12.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O2
IUPAC nameethyl (2Z)-but-2-enoate
InChI IdentifierInChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-
InChI KeyZFDIRQKJPRINOQ-HYXAFXHYSA-N
Isomeric SMILESCCOC(=O)\C=C/C
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
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 Descriptors
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 63.14%; H 8.83%; O 28.03%DFC
Melting PointNot Available
Boiling PointBp15 38°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.92DFC
Refractive Indexn20D 1.4243DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl crotonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9000000000-865c2f890d4c957c9ed2Spectrum
Predicted GC-MSEthyl crotonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-57ce442ea41ae31d8f4b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-057912fbfafa02b781162017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-2b1ac297ad64111811152017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-8900000000-204f691b3b64230779e12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-9200000000-43adce041ed532b363742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014v-9000000000-33d0bc00061d70ac9a8d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-029b-9200000000-0a8b2c80be45ce4cc7e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-6055217bcde1dfceb5ee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9000000000-4445a937e70aa20c36082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-15296b102ad0314432f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9000000000-050916a68b70b69d9f412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bc7c86220df76df2b8062021-09-22View Spectrum
NMRNot Available
ChemSpider ID4510483
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5354263
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39581
CRC / DFC (Dictionary of Food Compounds) IDCVK79-M:LTX12-H
EAFUS ID1163
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029101
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
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
diffusive
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  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.
rum
  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