5-Phenylvaleric acid (CHEM035310)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:39:14 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035310
Identification
Common Name5-Phenylvaleric acid
ClassSmall Molecule
DescriptionA monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzenepentanoic-acidChEBI
delta-Phenylvaleric acidChEBI
Phenylpentanoic acidChEBI
Phenylvaleric acidChEBI
delta-PhenylvalerateGenerator
Δ-phenylvalerateGenerator
Δ-phenylvaleric acidGenerator
PhenylpentanoateGenerator
PhenylvalerateGenerator
5-PhenylvalerateGenerator
5-Phenyl valeric acidHMDB
5-Phenyl-pentanoateHMDB
5-Phenyl-pentanoic acidHMDB
5-PhenylpentanoateHMDB, Generator
5-Phenylpentanoic acidHMDB
5-Phenzylvaleric acidHMDB
BenzenepentanoateHMDB
Benzenepentanoic acidHMDB
5-PHENYLVALERIC ACIDChEBI
Chemical FormulaC11H14O2
Average Molecular Mass178.228 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number2270-20-4
IUPAC Name5-phenylpentanoic acid
Traditional Name5-phenylvaleric acid
SMILESOC(=O)CCCCC1=CC=CC=C1
InChI IdentifierInChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChI KeyBYHDDXPKOZIZRV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty 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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.81ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability20.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9500000000-40d787bf66ca5dda522bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9500000000-40d787bf66ca5dda522bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-8900000000-5296b96690317532ca1eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00s6-9700000000-227b64a8a260a32c27eeSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-0900000000-2532a979e5230329e9baSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9300000000-e7e07895512abecadb47Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0059-9300000000-21f8c2e8f7b5da8e34b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ab446b7012855b1a8a55Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-972070ac34ddee7445b9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-eea7002b95a52f950890Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-39f4eff93a3c16d00cd2Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-3802cad446880b5af830Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-7900000000-2528c131a2de9ac708deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0900000000-4f4a037239e73a53cdf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02cu-3900000000-936e06346a570c604254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-92d6e2de2b078e3954ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-de1484cb2a2e1d3a5b25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1900000000-9d6f7e74ce616c37025dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-ef694ab6a04429c4c121Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mo-4900000000-b5c629ea77ec81ae3ef1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-53cb591a2562f9e4a0a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-cc3debc3900bcf64ee11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-583273c8100f9e55b4bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3900000000-133ba70d31d2dfc831cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6f75ad94e1497eec8139Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB04051
HMDB IDHMDB0002043
FooDB IDFDB022814
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6456
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15886
ChEBI ID40131
PubChem Compound ID16757
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22223342
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6101142
3. Kim KR, Kim JH, Jeong DH, Paek DJ, Liebich HM: Gas chromatographic profiling analysis of urinary organic acids from nonsmokers and smokers. J Chromatogr B Biomed Sci Appl. 1997 Nov 7;701(1):1-8.