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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:47 UTC
Update Date2019-07-23 06:31:49 UTC
HMDB IDHMDB0040226
Secondary Accession Numbers
  • HMDB40226
Metabolite Identification
Common Name2-Methyl-1-phenyl-2-propanyl butyrate
Description2-Methyl-1-phenyl-2-propanyl butyrate is a flavouring agent.
Structure
Data?1563863509
Synonyms
ValueSource
1,1-Dimethyl-2-phenylethyl butanoateHMDB
1,1-Dimethyl-2-phenylethyl butyrateHMDB
2-Benzyl-2-propyl butyrateHMDB
alpha,alpha-Dimethylphenethyl alcohol, butyrateHMDB
alpha,alpha-Dimethylphenethyl butyrateHMDB
Benzyl dimethyl carbinyl butyrateHMDB
Benzyl dimethylcarbinyl butyrateHMDB
Benzyl dimethylcarbinyl N-butyrateHMDB
Butanoic acid, 1,1-dimethyl-2-phenylethyl esterHMDB
Butyric acid, alpha,alpha-dimethylphenethyl esterHMDB
Dimethyl benzyl carbinyl butyrateHMDB
Dimethyl benzyl carbinyl N-butyrateHMDB
Dimethylbenzylcarbinyl butyrateHMDB
DMBC ButyrateHMDB
FEMA 2394HMDB
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Name2-methyl-1-phenylpropan-2-yl butanoate
Traditional Name2-methyl-1-phenylpropan-2-yl butanoate
CAS Registry Number10094-34-5
SMILES
CCCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChI KeySHSGYHAHMQLYRB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Fatty acyl
  • 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:

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 Solubility0.012 g/LALOGPS
logP4.23ALOGPS
logP3.78ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.07 m³·mol⁻¹ChemAxon
Polarizability25.53 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-c7d5914837406e6d5d1eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-c7d5914837406e6d5d1eJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0b7838efa8ac29639c55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-6980000000-ae35d4b28557f8a12c9aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-7900000000-3b2e22eb2f46e9f85d51JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-4a384a6854631cf9f76fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5890000000-17b9080616cb4230656dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kk-9820000000-cba7cde061ad0e81886fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9700000000-5067a03971f26b85186aJSpectraViewer | 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 IDFDB019940
KNApSAcK IDNot Available
Chemspider ID23294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24915
PDB IDNot Available
ChEBI 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.. .