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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:53 UTC
Update Date2021-10-13 06:41:36 UTC
HMDB IDHMDB0034472
Secondary Accession Numbers
  • HMDB34472
Metabolite Identification
Common Name3-Phenylpropyl 2-methylpropanoate
Description3-Phenylpropyl 2-methylpropanoate 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-Phenylpropyl 2-methylpropanoate is a sweet, balsam, and bitter tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl 2-methylpropanoate.
Structure
Data?1563862568
Synonyms
ValueSource
3-Phenylpropyl 2-methylpropanoic acidGenerator
3-Phenylpropyl isobutyrateHMDB
Aspulvinone HHMDB
beta-Phenylpropyl 2-methylpropanoateHMDB
FEMA 2893HMDB
Hydrocinnamyl 2-methylpropanoateHMDB
Hydrocinnamyl isobutyrateHMDB
Isobutyric acid, 3-phenylpropyl esterHMDB
Phenylpropyl iso-butyrateHMDB
Phenylpropyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 3-phenylpropyl esterHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name3-phenylpropyl 2-methylpropanoate
Traditional Name3-phenylpropyl 2-methylpropanoate
CAS Registry Number103-58-2
SMILES
CC(C)C(=O)OCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChI KeyVBTAKMZSMFMLGT-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 Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.710 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP10(3.71) g/LALOGPS
logP10(3.62) 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
Refractivity60.58 m³·mol⁻¹ChemAxon
Polarizability24.28 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]+150.41331661259
DarkChem[M-H]-147.25931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-014i-6900000000-1f95902461c802bf70172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-014i-6900000000-1f95902461c802bf70172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a6ac232e11eec7f27c462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl 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 - 3-Phenylpropyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0a4i-5490000000-e09370fa6dd118fcafe32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Positive-QTOFsplash10-01bc-9810000000-f88c6fc363c3a3b023802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Positive-QTOFsplash10-006x-9100000000-479fa1792387f5fa89902016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0a4i-3190000000-fca20ae7c72f77e855182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9120000000-310884044c652088664a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Negative-QTOFsplash10-00kr-9100000000-feb06e8e0731d837daa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Positive-QTOFsplash10-00kf-9800000000-9a2e3ce8a57abba6b12f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Positive-QTOFsplash10-00kf-9600000000-3eb610afdf879ff80e3f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9100000000-a978863c926ea22a3ff82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0a4i-3290000000-0edd21d478a65cbc6acf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 20V, Negative-QTOFsplash10-0079-9200000000-2aa2c67b92dc535668e82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl 2-methylpropanoate 40V, Negative-QTOFsplash10-00di-9000000000-cc512516c21cde644ee42021-09-25Wishart 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 IDFDB012882
KNApSAcK IDNot Available
Chemspider ID7379
KEGG Compound IDC02008
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7662
PDB IDNot Available
ChEBI ID17099
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032641
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.. .