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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:56:51 UTC
Update Date2021-10-13 06:45:08 UTC
HMDB IDHMDB0035008
Secondary Accession Numbers
  • HMDB35008
Metabolite Identification
Common Name3-Methylbutyl phenylacetate
Description3-Methylbutyl 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. 3-Methylbutyl phenylacetate is a sweet, animal, and balsam tasting compound. 3-Methylbutyl phenylacetate is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 3-methylbutyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl phenylacetate.
Structure
Data?1563862650
Synonyms
ValueSource
3-Methylbutyl phenylacetic acidGenerator
3-Methylbutyl benzeneacetateHMDB
Acetic acid, phenyl-, isopentyl esterHMDB
Benzeneacetic acid, 3-methylbutyl esterHMDB
FEMA 2081HMDB
Isoamyl alpha-toluateHMDB
Isoamyl phenylacetateHMDB
Isopentyl alcohol, phenylacetateHMDB
Isopentyl phenylacetateHMDB
IsopentylphenylacetateHMDB
Phenylacetic acid isoamyl esterHMDB
Phenylacetic acid, 3-methylbutyl esterHMDB
Phenylacetic acid, isopentyl esterHMDB
3-Methylbutyl 2-phenylacetic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name3-methylbutyl 2-phenylacetate
Traditional Name3-methylbutyl 2-phenylacetate
CAS Registry Number102-19-2
SMILES
CC(C)CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyQWBQBUWZZBUFHN-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point268.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.870The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP10(3.83) g/LALOGPS
logP10(3.37) g/LChemAxon
logS10(-4) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability24.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.08631661259
DarkChem[M-H]-145.75431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate CI-B (Non-derivatized)splash10-0a4i-0290000000-1cc4ef40f78461a5ab882017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-e5998bc1f7c80cacb9812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-c806cd688d49ec7fcb4f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-47d6d9280e951b61b4bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-dcdd64feb66cdbfaff3e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate CI-B (Non-derivatized)splash10-0a4i-0290000000-1cc4ef40f78461a5ab882018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-e5998bc1f7c80cacb9812018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-c806cd688d49ec7fcb4f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-47d6d9280e951b61b4bf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-dcdd64feb66cdbfaff3e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-7b94fa1c0e04006274da2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl 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 - 3-Methylbutyl phenylacetate 10V, Positive-QTOFsplash10-0a4i-6590000000-bb9cfca828b7f5c68b692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 20V, Positive-QTOFsplash10-00xr-9400000000-a769e0febe549cb0ea512016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 40V, Positive-QTOFsplash10-0596-9100000000-c49ac49875e000f91a412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 10V, Negative-QTOFsplash10-0aor-4890000000-aceaf35cdcb85a388b192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 20V, Negative-QTOFsplash10-00kr-4910000000-d75cee5bc4d26d0a8e542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 40V, Negative-QTOFsplash10-014i-9600000000-16a9bb04082887a572992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 10V, Positive-QTOFsplash10-0a4i-4490000000-96cf991d695664c468502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 20V, Positive-QTOFsplash10-0006-9200000000-03a96d2d9f261354a9b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-8034e3141f1f3f3bb0452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 10V, Negative-QTOFsplash10-000i-9010000000-d4ee3921d3e51b60cd692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 20V, Negative-QTOFsplash10-052f-9220000000-a75b3fb63e8f0e1851982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-c1864e10f5f9059dc7ff2021-09-22Wishart 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 IDFDB013612
KNApSAcK IDNot Available
Chemspider ID7318
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011171
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.. .