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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:56:57 UTC
Update Date2019-07-23 06:17:30 UTC
HMDB IDHMDB0035010
Secondary Accession Numbers
  • HMDB35010
Metabolite Identification
Common Name2-Methylpropyl phenylacetate
Description2-Methylpropyl phenylacetate is a flavouring ingredien
Structure
Data?1563862650
Synonyms
ValueSource
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
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name2-methylpropyl 2-phenylacetate
Traditional Name2-methylpropyl 2-phenylacetate
CAS Registry Number102-13-6
SMILES
CC(C)COC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0900000000-78bd0a1816009bb5fa9dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ace9dec3575724d71acfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-ac191325e5762ab863ebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-2ed3a29b195420794f5dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-0292ab122c6decdbfa95JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0900000000-78bd0a1816009bb5fa9dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ace9dec3575724d71acfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-ac191325e5762ab863ebJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-2ed3a29b195420794f5dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-0292ab122c6decdbfa95JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ef2bb9af8dcee3606f6fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-7900000000-a7da6592a2eb73ef2079JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-017e5db0daa6597417abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6251c0811819825078abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-2900000000-f7aa74a8c5f798c71942JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014u-4900000000-15feb1e898477b4e6201JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9700000000-d88431c5cdbd829875ddJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013614
KNApSAcK IDNot Available
Chemspider ID54959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60998
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .