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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:45 UTC
Update Date2023-02-21 17:24:18 UTC
HMDB IDHMDB0034470
Secondary Accession Numbers
  • HMDB34470
Metabolite Identification
Common Name2-Phenylpropyl isobutyrate
Description2-Phenylpropyl isobutyrate 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-Phenylpropyl isobutyrate is a floral, fruity, and mango tasting compound. Based on a literature review very few articles have been published on 2-Phenylpropyl isobutyrate.
Structure
Data?1677000258
Synonyms
ValueSource
2-Phenylpropyl isobutyric acidGenerator
FEMA 2892HMDB
2-Phenylpropyl 2-methylpropanoic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-phenylpropyl 2-methylpropanoate
Traditional Name2-phenylpropyl 2-methylpropanoate
CAS Registry Number65813-53-8
SMILES
CC(C)C(=O)OCC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChI KeyLZTCJUAHYXNKRE-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 Point270.00 to 271.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility19.04 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.515 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.86ALOGPS
logP3.54ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.45 m³·mol⁻¹ChemAxon
Polarizability23.67 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]+147.9731661259
DarkChem[M-H]-145.68831661259
DeepCCS[M+H]+149.45930932474
DeepCCS[M-H]-147.10130932474
DeepCCS[M-2H]-181.80930932474
DeepCCS[M+Na]+157.18430932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.032859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-152.332859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylpropyl isobutyrateCC(C)C(=O)OCC(C)C1=CC=CC=C11894.9Standard polar33892256
2-Phenylpropyl isobutyrateCC(C)C(=O)OCC(C)C1=CC=CC=C11410.6Standard non polar33892256
2-Phenylpropyl isobutyrateCC(C)C(=O)OCC(C)C1=CC=CC=C11453.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-6900000000-0e66c4b32be663281cdb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl isobutyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl isobutyrate 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-Phenylpropyl isobutyrate 10V, Positive-QTOFsplash10-0aor-4980000000-b36cee0e251e2cd580332016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 20V, Positive-QTOFsplash10-014i-7910000000-b991e3c0c7c66bc0539f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 40V, Positive-QTOFsplash10-0l06-9600000000-b1f7461fa2abcaaacb652016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 10V, Negative-QTOFsplash10-0a4i-2190000000-e18934db3b6a62c806e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 20V, Negative-QTOFsplash10-05n0-9330000000-ba76cafb706c5bc66b182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 40V, Negative-QTOFsplash10-00kr-9300000000-be897df17f0235c002712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 10V, Negative-QTOFsplash10-000i-9000000000-e1cde31813a414242e1b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 20V, Negative-QTOFsplash10-0079-9000000000-39de92fb9266b94939aa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 40V, Negative-QTOFsplash10-00g0-9000000000-71d48274de7821d26cca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 10V, Positive-QTOFsplash10-0a4l-6900000000-4ea284cd33e1de8b0fa32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 20V, Positive-QTOFsplash10-00kf-9800000000-381fce0871d68ad628ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl isobutyrate 40V, Positive-QTOFsplash10-0693-6900000000-a34b8f4abd774d0aabd42021-09-24Wishart 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 IDFDB012880
KNApSAcK IDNot Available
Chemspider ID500956
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound576240
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032581
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.. .