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Showing Compound 2-Phenylethyl 3-methyl-2-butenoate (FDB016850)

Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:23 UTC
Primary IDFDB016850
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 3-methyl-2-butenoate
Description2-Phenylethyl 3-methyl-2-butenoate 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 2-Phenylethyl 3-methyl-2-butenoate.
CAS Number42078-65-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Phenylethyl 3-methyl-2-butenoic acidGenerator
2-Butenoic acid, 3-methyl-, 2-phenethyl esterHMDB
2-Butenoic acid, 3-methyl-, 2-phenylethyl esterHMDB
2-Phenylethyl senecioateHMDB
3-Methyl-2-butenoic acid, 2-phenylethyl esterHMDB
FEMA 2869HMDB
Phenethyl 3,3-dimethylacrylateHMDB
Phenethyl 3-methylbut-2-enoateHMDB
Phenethyl 3-methylcrotonateHMDB
Phenethyl senecioateHMDB
Phenylethyl beta,beta-dimethylacrylateHMDB
2-Phenylethyl 3-methylbut-2-enoic acidGenerator
2-Phenylethyl 3-methyl-2-butenoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.31ALOGPS
logP3.56ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.38 m³·mol⁻¹ChemAxon
Polarizability23.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H16O2
IUPAC name2-phenylethyl 3-methylbut-2-enoate
InChI IdentifierInChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChI KeyQTCRFFUEUAXZNW-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CC(=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:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

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 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-MS2-Phenylethyl 3-methyl-2-butenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053u-9200000000-b636bb779e3a78048f68Spectrum
Predicted GC-MS2-Phenylethyl 3-methyl-2-butenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5690000000-f5f2cb0e6e2cd10f267a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9500000000-a8bbd785fff2957592fe2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-9f448b5d5d82742a1b492015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-9280000000-d0031b9d3f8254952b1b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9210000000-96aa2a3d8431e32ffa782015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-7ed86d0b1518bda0ca2b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-20cfbe309c343d03308f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8900000000-19b8e67a0556e0521ecf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-a04ecfa8965295d7865a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-6190000000-1e949f1b8dc81d69120a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9000000000-28c12840f9d2c51ac78e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-9000000000-c0c39b5e37ca5d7438bf2021-09-24View Spectrum
NMRNot Available
ChemSpider ID55845
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61997
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37721
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:KTO03-B
EAFUS ID2975
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033721
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
deep
  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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  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