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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:53 UTC
Update Date2023-02-21 17:20:12 UTC
HMDB IDHMDB0031250
Secondary Accession Numbers
  • HMDB31250
Metabolite Identification
Common NamePhenylmethyl 2-methylpropanoate
DescriptionPhenylmethyl 2-methylpropanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl 2-methylpropanoate is a sweet, fruity, and jasmine tasting compound. Phenylmethyl 2-methylpropanoate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, fruits, and spearmints (Mentha spicata). This could make phenylmethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenylmethyl 2-methylpropanoate.
Structure
Data?1677000012
Synonyms
ValueSource
Phenylmethyl 2-methylpropanoic acidGenerator
Benzyl 2-methyl propionateHMDB
Benzyl 2-methylpropanoateHMDB
Benzyl 2-methylpropionateHMDB
Benzyl isobutanoateHMDB
Benzyl isobutyrateHMDB
Benzylester kyseliny isomaselneHMDB
FEMA 2141HMDB
Isobutyric acid, benzyl esterHMDB
Propanoic acid, 2-methyl-, phenylmethyl esterHMDB
Benzyl 2-methylpropanoic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Namebenzyl 2-methylpropanoate
Traditional Namebenzyl 2-methylpropanoate
CAS Registry Number103-28-6
SMILES
CC(C)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyUIKJRDSCEYGECG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility157.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.98ALOGPS
logP2.89ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.23 m³·mol⁻¹ChemAxon
Polarizability20.08 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]+140.96131661259
DarkChem[M-H]-136.69231661259
DeepCCS[M+H]+139.5230932474
DeepCCS[M-H]-136.15930932474
DeepCCS[M-2H]-173.1730932474
DeepCCS[M+Na]+148.70930932474
AllCCS[M+H]+138.132859911
AllCCS[M+H-H2O]+134.032859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylmethyl 2-methylpropanoateCC(C)C(=O)OCC1=CC=CC=C11865.0Standard polar33892256
Phenylmethyl 2-methylpropanoateCC(C)C(=O)OCC1=CC=CC=C11306.5Standard non polar33892256
Phenylmethyl 2-methylpropanoateCC(C)C(=O)OCC1=CC=CC=C11318.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenylmethyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9100000000-b537162bf87c98d73dae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9100000000-b537162bf87c98d73dae2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2fc6424c43c2d85ad4612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethyl 2-methylpropanoate 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 - Phenylmethyl 2-methylpropanoate 10V, Positive-QTOFsplash10-004l-9700000000-4ddc5666375257bf84a02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0006-9100000000-201cb6d83c9b0aa5d1c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-8f08ea032e32c88b6d202016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 10V, Negative-QTOFsplash10-004i-2900000000-6e1dfe9c0e45a411a52a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 20V, Negative-QTOFsplash10-002r-9300000000-76cfc694f2af373dae2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 40V, Negative-QTOFsplash10-00p0-9000000000-cfa7c8a546b05cb3698e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 10V, Negative-QTOFsplash10-056r-2900000000-a86ed40d809a153ad4f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 20V, Negative-QTOFsplash10-0a6u-9400000000-9eb8c6935d855bc75ca32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 40V, Negative-QTOFsplash10-002f-9000000000-dcd74fcd6df94f1473b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0006-9000000000-47d2029de8830d06652e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0006-9000000000-65895cd21982c35821ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-1e2f35db79e468f0bc152021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003280
KNApSAcK IDNot Available
Chemspider ID7363
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7646
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001711
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.. .