Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2019-11-27 17:35:27 UTC
Primary IDFDB018448
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl tiglate
DescriptionFlavouring ingredient
CAS Number5837-78-5
Structure
Thumb
Synonyms
SynonymSource
(E)-2-Butenoic acid, 2-methyl-, ethyl esterbiospider
(e)-2-Methyl-2-butenoate ethyl esterGenerator
(E)-2-Methyl-2-butenoic acid ethyl esterbiospider
(e)-Ethyl 2-methyl-2-butenoateHMDB
(e)-Ethyl 2-methylcrotonateHMDB
2-Butenoic acid, 2-methyl-, ethyl esterHMDB
2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-biospider
2-Butenoic acid, 2-methyl-, ethyl ester, (E)-biospider
2-Methyl-ethyl ester(2e)-2-butenoic acidHMDB
2-Methyl-ethyl ester(e)-2-butenoic acidHMDB
2-Methyl-ethyl ester(e)-crotonic acidHMDB
Crotonic acid, 2-methyl-, ethyl ester, (E)-biospider
Ethyl (2E)-2-methyl-2-butenoatebiospider
Ethyl (E)-2-methyl-2-butenoatebiospider
Ethyl (E)-2-methylcrotonatebiospider
Ethyl α-methylcrotonatebiospider
Ethyl 2-methyl-2-butenoate, (E)-biospider
Ethyl 2-methylbut-2-enoatebiospider
Ethyl 2-methylbut-2-enoic acidGenerator
Ethyl 2-methylcrotonatebiospider
Ethyl 2-methylcrotonate, (E)-biospider
Ethyl alpha -methylcrotonateHMDB
Ethyl alpha-methylcrotonatebiospider
Ethyl tiglatebiospider
Ethyl trans-2-methyl-2-butenoatebiospider
Ethyl trans-2-methylcrotonatebiospider
Ethyl-(2E)-methyl-2-butenoatemanual
Ethyl-2-methylbut-2-enoatebiospider
FEMA 2460db_source
Tiglic acid ethyl esterbiospider
Tiglic acid, ethyl esterHMDB
Tiglic acid, ethyl ester (6ci,7ci)HMDB
Predicted PropertiesNot Available
Chemical FormulaC7H12O2
IUPAC name
InChI IdentifierInChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
InChI KeyOAPHLAAOJMTMLY-GQCTYLIASA-N
Isomeric SMILESCCOC(=O)C(\C)=C\C
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
Classification
ClassificationNot classified
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 PointBp15 55-57°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd16.8 0.92DFC
Refractive Indexn16.8D 1.4347DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ke9-9100000000-13581cf2a37b7b5cbddfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ke9-9100000000-13581cf2a37b7b5cbddfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-4b1175187fccc13b4756View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-9d8fdc002c3f0fe6bdc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057i-9300000000-0943c911102030678571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-9a2b7f134af642a5b351View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-9994fbcf77b5e58f5bfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9500000000-648efe2bbeadbce00c4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-add0c70eadc7432d9e51View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID4444603
ChEMBL IDCHEMBL299599
KEGG Compound IDC08487
Pubchem Compound ID5281163
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38962
CRC / DFC (Dictionary of Food Compounds) IDBHB40-W:LKS36-H
EAFUS ID1313
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001310
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1014591
SuperScent ID5281163
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
raspberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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.
tutti frutti
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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