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Showing Compound 2-Phenylethyl 3-methylbutanoate (FDB013622)

Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-26 03:08:44 UTC
Primary IDFDB013622
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 3-methylbutanoate
Description2-Phenylethyl 3-methylbutanoate 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-methylbutanoate.
CAS Number140-26-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Phenylethyl 3-methylbutanoic acidGenerator
2-Phenylethyl 3-methylbutirateHMDB
2-Phenylethyl isopentanoateHMDB
2-Phenylethyl isovalerateHMDB
Benzyl carbinyl isovalerianateHMDB
Benzylcarbinyl 3-methylbutanoateHMDB
Benzylcarbinyl isopentanoateHMDB
Benzylcarbinyl isovalerateHMDB
beta -Phenylethyl isovalerateHMDB
beta-Phenylethyl isovalerateHMDB
Butanoic acid, 3-methyl-, 2-phenylethyl esterHMDB
FEMA 2871HMDB
Isovaleric acid, phenethyl esterHMDB
Phenethyl 3-methylbutyrateHMDB
Phenethyl isopentanoateHMDB
Phenethyl isovalerateHMDB, MeSH
Phenethyl isovalerianateHMDB
Phenyl ethyl 3-methyl-butanoateHMDB
Phenylethyl 3-methylbutyrateHMDB
Phenylethyl isovalerateHMDB
2-Phenylethyl 3-methylbutanoatePhytoBank
2-Phenylethyl 3-methylbutyratePhytoBank
Phenylethyl 3-methylbutanoatePhytoBank
β-Phenylethyl isovaleratePhytoBank
β-phenylethyl isovaleratebiospider
2-phenylethyl isovaleratebiospider
Beta-phenylethyl isovaleratebiospider
phenylethyl 3-methylbutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.65ALOGPS
logP3.37ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O2
IUPAC name2-phenylethyl 3-methylbutanoate
InChI IdentifierInChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyJIMGVOCOYZFDKB-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OCCC1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
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
  • 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 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp 263°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.98DFC
Refractive Indexn20D 1.4855DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylethyl 3-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-7900000000-baa61a546a03d2c7b7c3Spectrum
GC-MS2-Phenylethyl 3-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-7900000000-baa61a546a03d2c7b7c3Spectrum
Predicted GC-MS2-Phenylethyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9300000000-8a7bc5db4e852eb63cf7Spectrum
Predicted GC-MS2-Phenylethyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7690000000-2995d33bda3b8672ee4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9600000000-416b39213a2f1e4f1b552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-d881570d505b604bad572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-8490000000-e6639a9b1eea11b2660b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9610000000-35cdbe3ab074f1b267252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kau-9100000000-c31158f98394d43de06a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1290000000-86dc4db1084e860308752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9500000000-3fc3ffe095f418d590072021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-9000000000-a4f25530557439c258b52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-66961cfbe4714f0652522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-3c6d5489812697a5ff312021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9600000000-e6df26ae64840ab690212021-09-24View Spectrum
NMRNot Available
ChemSpider ID8462
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8792
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35017
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP60-Q
EAFUS ID2969
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010091
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.
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.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference