Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:09 UTC
Primary IDFDB016739
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl tiglate
DescriptionAllyl tiglate, also known as allyl tiglic acid or fema 2043, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Allyl tiglate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7493-71-2
Structure
Thumb
Synonyms
SynonymSource
Allyl tiglic acidGenerator
(e)-2-Propenyl 2-methyl-2-butenoateHMDB
2-Methyl-2-propenyl ester(e)-2-butenoic acidHMDB
Allyl (2E)-2-methyl-2-butenoateHMDB
Allyl 2-methylcrotonateHMDB
Allyl trans-2-methyl-2-butenoateHMDB
FEMA 2043HMDB
Tiglic acid, allyl esterHMDB
2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)-biospider
2-Propenyl 2-methyl-2-butenoate, (E)-biospider
Allyl tiglatedb_source
Predicted Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP2.63ALOGPS
logP2.43ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.25 m³·mol⁻¹ChemAxon
Polarizability15.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H12O2
IUPAC nameprop-2-en-1-yl (2Z)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5-
InChI KeyODOZNBUSHKFCSH-ALCCZGGFSA-N
Isomeric SMILESC\C=C(\C)C(=O)OCC=C
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
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
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.55%; H 8.63%; O 22.83%DFC
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-MSAllyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053u-9000000000-62c33347f427462c99a5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-8900000000-8e949388118e06303ea0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-da3fd0efde8e186bf516Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9000000000-66212332ab65711224ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-6900000000-243c4f704e1e9ab6c51eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-b13de57134c7e7169c9eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9000000000-07d7436f231efc783165Spectrum
NMRNot Available
ChemSpider ID4790366
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6048481
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37625
CRC / DFC (Dictionary of Food Compounds) IDBHB40-W:KSY08-X
EAFUS ID127
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003011
SuperScent ID5364729
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
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jam
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference