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Showing Compound 2-Phenylbutyric acid (FDB021954)

Record Information
Version1.0
Creation date2011-09-21 00:05:46 UTC
Update date2015-10-09 22:29:45 UTC
Primary IDFDB021954
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylbutyric acid
Description2-Phenylbutyric acid, also known as a-phenylbutyrate or (RS)-2-phenylbutanoate, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Phenylbutyric acid exists in all living organisms, ranging from bacteria to humans. 2-Phenylbutyric acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-phenylbutyric acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Phenylbutyric acid.
CAS Number90-27-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
alpha-Ethyl-alpha-toluic acidChEBI
alpha-Phenylbutyric acidChEBI
a-Ethyl-a-toluateGenerator
a-Ethyl-a-toluic acidGenerator
alpha-Ethyl-alpha-toluateGenerator
Α-ethyl-α-toluateGenerator
Α-ethyl-α-toluic acidGenerator
a-PhenylbutyrateGenerator
a-Phenylbutyric acidGenerator
alpha-PhenylbutyrateGenerator
Α-phenylbutyrateGenerator
Α-phenylbutyric acidGenerator
2-PhenylbutyrateGenerator
(RS)-2-PhenylbutanoateHMDB
(RS)-2-Phenylbutanoic acidHMDB
2-PhenylbutanoateHMDB
2-Phenylbutanoic acidHMDB
a-EthylbenzeneacetateHMDB
a-Ethylbenzeneacetic acidHMDB
a-EthylphenylacetateHMDB
a-Ethylphenylacetic acidHMDB
alpha-EthylbenzeneacetateHMDB
alpha-Ethylbenzeneacetic acidHMDB
alpha-EthylphenylacetateHMDB
alpha-Ethylphenylacetic acidHMDB
2-Phenylbutyric acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility1.39 g/LALOGPS
logP2.53ALOGPS
logP2.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.54 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC name2-phenylbutanoic acid
InChI IdentifierInChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChI KeyOFJWFSNDPCAWDK-UHFFFAOYSA-N
Isomeric SMILESCCC(C(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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 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 Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
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-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-988e77503c377b5a2e3eSpectrum
GC-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-00kf-7900000000-ef760cb9988d25d69932Spectrum
GC-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-ebc9d9ef51b27c588c9fSpectrum
GC-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-988e77503c377b5a2e3eSpectrum
GC-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-00kf-7900000000-ef760cb9988d25d69932Spectrum
GC-MS2-Phenylbutyric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9400000000-ebc9d9ef51b27c588c9fSpectrum
Predicted GC-MS2-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-7900000000-764acc91cfffcc8f77a6Spectrum
Predicted GC-MS2-Phenylbutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bc-9510000000-203cf2599cdcbac7ad7fSpectrum
Predicted GC-MS2-Phenylbutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Phenylbutyric acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-014i-0900000000-8fcea6a7ce9b93f06d502012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-014i-2900000000-de704012e4e74de53e962012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-014i-3900000000-0631644a350ecd57d7802012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-0006-9400000000-917ec34dee3aec9dade72012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-00kf-7900000000-a3de2611b1cb515992d82012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00kf-9500000000-606d4701f1a49ff396962021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c3fe0b74ad837e4519972021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-d3ec3ed37966c46b999d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-aadc5424caa876ac879b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-ceeaafb73b11f48c23b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-1900000000-b10d05a43188ee02ed4e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9600000000-51aaab679b332e7c6ad22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-cfec5c0b8da0b417e2a52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0900000000-82075082e32cd4fb77b82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9500000000-fea55a74b860dc681ca92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-4900000000-9d906c6fb14a8c78448e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-6979466b264ad0e308b02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-323e0a1122d87faf932f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-7aa4213fc1906060cf002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9500000000-392941613cc50eb91d8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-d37b3d0477818231781b2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID6745
ChEMBL IDCHEMBL1616045
KEGG Compound IDNot Available
Pubchem Compound ID7012
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00329
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