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Showing Compound 3-Phenylbutyric acid (FDB022762)

Record Information
Version1.0
Creation date2011-09-21 00:19:12 UTC
Update date2015-10-09 22:31:31 UTC
Primary IDFDB022762
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylbutyric acid
Description3-Phenylbutyric acid, also known as (RS)-3-phenylbutanoate or 3-phenylbutyrate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Phenylbutyric acid is a weakly acidic compound (based on its pKa).
CAS Number4593-90-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-PhenylbutyrateGenerator
3-Phenylbutiric acidHMDB
3-PhenylbutirateHMDB
(RS)-3-PhenylbutanoateHMDB
(RS)-3-Phenylbutanoic acidHMDB
3-PhenylbutanoateHMDB
3-Phenylbutanoic acidHMDB
b-MethylbenzenepropanoateHMDB
b-Methylbenzenepropanoic acidHMDB
b-MethylhydrocinnamateHMDB
b-Methylhydrocinnamic acidHMDB
b-Phenyl-N-butyrateHMDB
b-Phenyl-N-butyric acidHMDB
b-PhenylbutyrateHMDB
b-Phenylbutyric acidHMDB
beta-MethylbenzenepropanoateHMDB
beta-Methylbenzenepropanoic acidHMDB
beta-MethylhydrocinnamateHMDB
beta-Methylhydrocinnamic acidHMDB
beta-Phenyl-N-butyrateHMDB
beta-Phenyl-N-butyric acidHMDB
beta-PhenylbutyrateHMDB
beta-Phenylbutyric acidHMDB
3-PBHMDB
3-Phenylbutyric acidMeSH
b-Phenyl-n-butyratehmdb
b-Phenyl-n-butyric acidhmdb
beta-Phenyl-n-butyratehmdb
beta-Phenyl-n-butyric acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.47ALOGPS
logP2.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.52 m³·mol⁻¹ChemAxon
Polarizability17.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC name3-phenylbutanoic acid
InChI IdentifierInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChI KeyZZEWMYILWXCRHZ-UHFFFAOYSA-N
Isomeric SMILESCC(CC(O)=O)C1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-3900000000-423d6d32dc253ecb2d28Spectrum
GC-MS3-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-3900000000-423d6d32dc253ecb2d28Spectrum
Predicted GC-MS3-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-1900000000-ee10bd457245240974c6Spectrum
Predicted GC-MS3-Phenylbutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-6910000000-8c0a5b2f7b10413ec29eSpectrum
Predicted GC-MS3-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0udi-0900000000-803416460510d3efd6762012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0udi-4900000000-a703bcd75148add4b7262012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9300000000-4d507dc7d650908807eb2012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0900000000-464ae51a2426beafa36e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-4e0d66a3ecda37eaae7a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-6900000000-b5a52c63793f6efc562a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0900000000-ca4a300620b1977297122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ta-0900000000-1fdc2e71f61a532b146b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvm-9800000000-763de4b71f394fc907892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b25e5438d8bf2d82f9012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-3900000000-932a4cd434d1682534bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9100000000-befd9306f52f97ef560b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-da2ac7c18ef5f321d7242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-63cd15f2058ca270ffd72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-35ede8ec3305c43d9b7b2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID19513
ChEMBL IDCHEMBL2205242
KEGG Compound IDNot Available
Pubchem Compound ID20724
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01955
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference