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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:07 UTC
Update Date2023-02-21 17:20:52 UTC
HMDB IDHMDB0031571
Secondary Accession Numbers
  • HMDB31571
Metabolite Identification
Common Name2-Methyl-1-phenyl-2-propanyl acetate
Description2-Methyl-1-phenyl-2-propanyl acetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanyl acetate is a sweet, berry, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanyl acetate.
Structure
Data?1677000052
Synonyms
ValueSource
2-Methyl-1-phenyl-2-propanyl acetic acidGenerator
1,1-Dimethyl-2-phenylethyl acetateHMDB, MeSH
2-Benzyl-2-propyl acetateHMDB
alpha, alpha-Dimethylphenethyl alcohol, acetateHMDB
alpha,alpha-Dimethylbenzeneethyl acetateHMDB
alpha,alpha-Dimethylphenethyl acetateHMDB
alpha,alpha-Dimethylphenethyl alcohol, acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetateHMDB
Benzyl dimethyl carbinyl acetateHMDB
Benzyldimethyl carbinyl acetateHMDB
Benzyldimethylcarbinol acetateHMDB
Benzyldimethylcarbinyl acetateHMDB
Benzylpropyl acetateHMDB
Dimethyl benzyl carbinyl acetateHMDB
Dimethylbenzyl carbinol acetateHMDB
Dimethylbenzylcarbinol acetateHMDB
Dimethylbenzylcarbinyl acetateHMDB
DmbcaHMDB
FEMA 2392HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetateHMDB
2-Methyl-1-phenylpropan-2-yl acetic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name2-methyl-1-phenylpropan-2-yl acetate
Traditional Name2-methyl-1-phenylpropan-2-yl acetate
CAS Registry Number151-05-3
SMILES
CC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI KeyFLUWAIIVLCVEKF-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • 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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point30 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.4ALOGPS
logP2.63ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.84731661259
DarkChem[M-H]-140.58531661259
DeepCCS[M+H]+140.71330932474
DeepCCS[M-H]-138.31830932474
DeepCCS[M-2H]-173.28630932474
DeepCCS[M+Na]+147.75430932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.732859911
AllCCS[M-H]-146.032859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-147.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-phenyl-2-propanyl acetateCC(=O)OC(C)(C)CC1=CC=CC=C11901.9Standard polar33892256
2-Methyl-1-phenyl-2-propanyl acetateCC(=O)OC(C)(C)CC1=CC=CC=C11359.0Standard non polar33892256
2-Methyl-1-phenyl-2-propanyl acetateCC(=O)OC(C)(C)CC1=CC=CC=C11312.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a7622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a7622018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a05af9c39e3f959a86d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Positive-QTOFsplash10-000x-1900000000-8dec432a03f9da37b2ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Positive-QTOFsplash10-001i-3900000000-f0e32a78a21e1267ee6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Positive-QTOFsplash10-001l-8900000000-18b0247e83964172d1bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Negative-QTOFsplash10-0006-2900000000-04e50c98d875c683d52d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Negative-QTOFsplash10-0a4m-6900000000-6eb837be778450a800b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Negative-QTOFsplash10-0a5c-9600000000-9d8da1cf02d2287bbc5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Positive-QTOFsplash10-001l-7900000000-e75cfbac0704b4dc99cd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Positive-QTOFsplash10-0006-9100000000-b83bc41b325a854885752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Positive-QTOFsplash10-0006-9100000000-0a8ffdb7b2e2c25ce3492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 10V, Negative-QTOFsplash10-001i-2900000000-6b1489f428ddfe27f3f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-229a8b0bb3a62d4faa642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-346bf71856763b22581e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB008188
KNApSAcK IDNot Available
Chemspider ID8673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .