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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:56:57 UTC
Update Date2023-02-21 17:24:33 UTC
HMDB IDHMDB0035010
Secondary Accession Numbers
  • HMDB35010
Metabolite Identification
Common 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.
Structure
Data?1677000273
Synonyms
ValueSource
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
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
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility93 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.283 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.931661259
DarkChem[M-H]-140.63731661259
DeepCCS[M+H]+141.41330932474
DeepCCS[M-H]-138.78630932474
DeepCCS[M-2H]-174.74130932474
DeepCCS[M+Na]+150.27930932474
AllCCS[M+H]+142.432859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-148.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylpropyl phenylacetateCC(C)COC(=O)CC1=CC=CC=C11897.6Standard polar33892256
2-Methylpropyl phenylacetateCC(C)COC(=O)CC1=CC=CC=C11344.9Standard non polar33892256
2-Methylpropyl phenylacetateCC(C)COC(=O)CC1=CC=CC=C11433.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate CI-B (Non-derivatized)splash10-0006-0900000000-78bd0a1816009bb5fa9d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-ace9dec3575724d71acf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-052f-9000000000-ac191325e5762ab863eb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-2ed3a29b195420794f5d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-0292ab122c6decdbfa952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate CI-B (Non-derivatized)splash10-0006-0900000000-78bd0a1816009bb5fa9d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-ace9dec3575724d71acf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-052f-9000000000-ac191325e5762ab863eb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-2ed3a29b195420794f5d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-0292ab122c6decdbfa952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ef2bb9af8dcee3606f6f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropyl phenylacetate 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-Methylpropyl phenylacetate 10V, Positive-QTOFsplash10-052f-7900000000-a7da6592a2eb73ef20792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Positive-QTOFsplash10-0a4i-9400000000-017e5db0daa6597417ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Positive-QTOFsplash10-0a4l-9000000000-6251c0811819825078ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Negative-QTOFsplash10-00kf-2900000000-f7aa74a8c5f798c719422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Negative-QTOFsplash10-014u-4900000000-15feb1e898477b4e62012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Negative-QTOFsplash10-014l-9700000000-d88431c5cdbd829875dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Positive-QTOFsplash10-0006-4900000000-76ac065536b359ac55c82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Positive-QTOFsplash10-052f-9100000000-b0684344ba76aa6c934f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-36db1590d16d917cf4bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 10V, Negative-QTOFsplash10-00di-9200000000-68cbe978975f12e0bbe62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 20V, Negative-QTOFsplash10-00kf-7900000000-be6b73709fdde9ab0c1e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropyl phenylacetate 40V, Negative-QTOFsplash10-0a4l-9100000000-3666da206ca335247c7e2021-09-24Wishart 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 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
MarkerDB IDNot Available
Good Scents IDrw1006811
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.. .