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Showing Compound Phenethyl tiglate (FDB016742)

Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:11 UTC
Primary IDFDB016742
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl tiglate
DescriptionPhenethyl tiglate 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 Phenethyl tiglate.
CAS Number55719-85-2
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Phenethyl tiglic acidGenerator
(e)-2-Phenylethyl 2-methyl-2-butenoateHMDB
2-Butenoic acid, 2-methyl-, phenethyl esterHMDB
2-Methyl-2-phenylethyl ester(2E)-2-butenoic acidHMDB
2-Methyl-2-phenylethyl ester(e)-2-butenoic acidHMDB
2-Phenylethanol tiglateHMDB
2-Phenylethyl (2E)-2-methyl-2-butenoateHMDB
2-Phenylethyl (e)-2-methyl-2-butenoateHMDB
2-Phenylethyl tiglateHMDB
2-Phenylethyl trans-2,3-dimethylacrylateHMDB
2-Phenylethyl trans-2-methylbutenoateHMDB
3',4',5,6,7-PentahydroxyflavoneHMDB
Benzyl carbinyl tiglateHMDB
Benzylcarbinyl tiglateHMDB
beta -Phenylethyl tiglateHMDB
FEMA 2870HMDB
Phenethyl 2-methylcrotonateHMDB
Phenyl ethyl tiglateHMDB
Phenylethyl (e)-2-methyl-2-butenoateHMDB
Phenylethyl tiglateHMDB
Phenylethyl-alpha -methylbutenoateHMDB
Phenylethyl-alpha-methylbutenoateHMDB
2-Phenylethyl (2Z)-2-methylbut-2-enoic acidGenerator
β-phenylethyl tiglatebiospider
2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-biospider
2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-biospider
2-Methyl-2-phenylethyl ester(2e)-2-butenoic acidHMDB
2-Phenylethyl (E)-2-methyl-2-butenoatebiospider
2-Phenylethyl 2-methyl-2-butenoate, (E)-biospider
Phenethyl tiglatedb_source
Phenylethyl (E)-2-methyl-2-butenoatebiospider
Phenylethyl-α-methylbutenoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP3.65ALOGPS
logP3.71ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.46 m³·mol⁻¹ChemAxon
Polarizability23.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H16O2
IUPAC name2-phenylethyl (2Z)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3-
InChI KeyKVMWYGAYARXPOL-JYOAFUTRSA-N
Isomeric SMILESC\C=C(\C)C(=O)OCCC1=CC=CC=C1
Average Molecular Weight204.2649
Monoisotopic Molecular Weight204.115029756
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
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 CompositionC 76.44%; H 7.89%; O 15.67%DFC
Melting PointNot Available
Boiling PointBp 259°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-MSPhenethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pc3-9200000000-d1640400fe9f7e889aacSpectrum
Predicted GC-MSPhenethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-15ec906d27272a7b83782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9810000000-fb01762b59805cfa09df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-f08a88b84ebbe870b5e52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3090000000-21d2f2f9d28a47eb5a5b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9010000000-5261e767bd92408f298a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdl-9000000000-206e083e962f00a63b212017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-d822bd80d75af17548e12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-79ad8ea864dc6d5baaa02021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9400000000-feb644e2252d2bc90d5f2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9010000000-aae7832ae191a3b53b502021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-9100000000-c398d39d5d9c0e37cad92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9000000000-5699f4fbcd256b18e4372021-09-25View Spectrum
NMRNot Available
ChemSpider ID4938110
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6432903
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37628
CRC / DFC (Dictionary of Food Compounds) IDBHB40-W:KSY11-T
EAFUS ID2976
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035906
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002521
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
green
  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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference