Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-26 03:08:44 UTC
Primary IDFDB013620
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 2-methylpropanoate
Description2-Phenylethyl 2-methylpropanoate, also known as b-phenylethyl isobutyric acid or benzylcarbinol isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl 2-methylpropanoate is a floral, fruity, and pastry tasting compound. 2-Phenylethyl 2-methylpropanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, beverages, fruits, and herbs and spices. This could make 2-phenylethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Phenylethyl 2-methylpropanoate.
CAS Number103-48-0
Structure
Thumb
Synonyms
SynonymSource
Benzylcarbinol isobutyrateChEBI
beta-Phenylethyl isobutyrateChEBI
Benzylcarbinol isobutyric acidGenerator
b-Phenylethyl isobutyrateGenerator
b-Phenylethyl isobutyric acidGenerator
beta-Phenylethyl isobutyric acidGenerator
Β-phenylethyl isobutyrateGenerator
Β-phenylethyl isobutyric acidGenerator
2-Phenylethyl 2-methylpropanoic acidGenerator
2-Phenylethyl 2-methylpropionateHMDB
2-Phenylethyl isobutanoateHMDB
2-Phenylethyl isobutyrateHMDB
Benzylcarbinyl 2-methylpropanoateHMDB
Benzylcarbinyl isobutyrateHMDB
beta -Phenylethyl isobutyrateHMDB
FEMA 2862HMDB
Phenethyl 2-methylpropanoateHMDB
Phenethyl 2-methylpropionateHMDB
Phenylethyl 2-methylpropanoateHMDB
Phenylethyl isobutyrateHMDB
Phenethyl isobutyric acidGenerator
β-phenylethyl isobutyratebiospider
2-Phenylethyl 2-methylpropanoatedb_source
Beta-phenylethyl isobutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.32ALOGPS
logP3.18ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.98 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O2
IUPAC name2-phenylethyl 2-methylpropanoate
InChI IdentifierInChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyJDQVBGQWADMTAM-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)OCCC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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 Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 230°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1DFC
Refractive Indexn20D 1.4870DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-8900000000-03330b63424030d17f57Spectrum
GC-MS2-Phenylethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-8900000000-03330b63424030d17f57Spectrum
Predicted GC-MS2-Phenylethyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-3958c848ca8a5c028e96Spectrum
Predicted GC-MS2-Phenylethyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-acc8b5ba9ab79523d92c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-7900000000-f38c5d494c22d4193be42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9200000000-800819fa0672376dca4b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-1fc10b6f2d5b6e1b00c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9300000000-383022b5ed8e1509c9902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-d162245dca74b6749cdc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-11a1cdd14d4a0b7e7ed72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9700000000-b1b90e662a7aa5c25b712021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9700000000-2222b573e282781c63a62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9100000000-1252e49b29f595e810262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-41523e260f98ae53101d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-958129936ecc9303f95a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID7372
ChEMBL IDCHEMBL3184929
KEGG Compound IDNot Available
Pubchem Compound ID7655
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35015
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP37-O
EAFUS ID2967
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010071
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
floral
  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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tea
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pastry
  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