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Showing Compound 2-Methylpropyl phenylacetate (FDB013614)

Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2015-07-20 23:00:50 UTC
Primary IDFDB013614
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylpropyl phenylacetate
Description2-Methylpropyl phenylacetate 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-Methylpropyl phenylacetate is a sweet, amber, and chocolate tasting compound. Based on a literature review very few articles have been published on 2-Methylpropyl phenylacetate.
CAS Number102-13-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methylpropyl phenylacetic acidGenerator
2-Methyl propyl phenyl acetateHMDB
2-Methylpropyl benzeneacetateHMDB
Acetic acid, phenyl-, isobutyl esterHMDB
Acetic acid, phenyl-, isobutyl ester (6ci,8ci)HMDB
Benzeneacetic acid, 2-methylpropyl esterHMDB
EglantineHMDB
FEMA 2210HMDB
IphaneineHMDB
Isobutyl alpha-toluateHMDB
Isobutyl phenylacetateHMDB
Isobutyl phenylethanoateHMDB
Phenylacetic acid, 2-methylpropyl esterHMDB
Phenylacetic acid, isobutyl esterHMDB
PhenysolHMDB
Succinanilic acidHMDB
2-Methylpropyl 2-phenylacetic acidGenerator
2-Methylpropyl phenylacetatedb_source
Acetic acid, phenyl-, isobutyl ester (6CI,8CI)biospider
Isobutyl α-toluatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.31ALOGPS
logP3ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.88 m³·mol⁻¹ChemAxon
Polarizability21.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O2
IUPAC name2-methylpropyl 2-phenylacetate
InChI IdentifierInChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyRJASFPFZACBKBE-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)CC1=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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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 247° (253°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-78bd0a1816009bb5fa9dSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-ace9dec3575724d71acfSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-ac191325e5762ab863ebSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-2ed3a29b195420794f5dSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-0292ab122c6decdbfa95Spectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-78bd0a1816009bb5fa9dSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-ace9dec3575724d71acfSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-ac191325e5762ab863ebSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-2ed3a29b195420794f5dSpectrum
GC-MS2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-0292ab122c6decdbfa95Spectrum
Predicted GC-MS2-Methylpropyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-ef2bb9af8dcee3606f6fSpectrum
Predicted GC-MS2-Methylpropyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-7900000000-a7da6592a2eb73ef20792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-017e5db0daa6597417ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6251c0811819825078ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-2900000000-f7aa74a8c5f798c719422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-4900000000-15feb1e898477b4e62012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9700000000-d88431c5cdbd829875dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-76ac065536b359ac55c82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-b0684344ba76aa6c934f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-36db1590d16d917cf4bc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-68cbe978975f12e0bbe62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-7900000000-be6b73709fdde9ab0c1e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-3666da206ca335247c7e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID54959
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID60998
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35010
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:JFO86-X
EAFUS ID1878
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006811
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber
  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