Record Information
Version1.0
Creation date2011-09-21 00:20:03 UTC
Update date2015-10-09 22:31:46 UTC
Primary IDFDB022814
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Phenylvaleric acid
Description5-Phenylvaleric acid, also known as delta-phenylvalerate or benzenepentanoic-acid, 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. Based on a literature review a small amount of articles have been published on 5-Phenylvaleric acid.
CAS Number2270-20-4
Structure
Thumb
Synonyms
SynonymSource
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
5-Phenyl Valeric acidhmdb
δ-phenylvalerateGenerator
δ-phenylvaleric acidGenerator
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC name5-phenylpentanoic acid
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
Isomeric SMILESOC(=O)CCCCC1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

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-MS5-Phenylvaleric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9500000000-40d787bf66ca5dda522bSpectrum
GC-MS5-Phenylvaleric acid, non-derivatized, GC-MS Spectrumsplash10-0006-9500000000-40d787bf66ca5dda522bSpectrum
Predicted GC-MS5-Phenylvaleric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-8900000000-5296b96690317532ca1eSpectrum
Predicted GC-MS5-Phenylvaleric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00s6-9700000000-227b64a8a260a32c27eeSpectrum
Predicted GC-MS5-Phenylvaleric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Phenylvaleric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-0900000000-2532a979e5230329e9ba2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9300000000-e7e07895512abecadb472012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0059-9300000000-21f8c2e8f7b5da8e34b82012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ab446b7012855b1a8a552021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-972070ac34ddee7445b92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-eea7002b95a52f9508902021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-39f4eff93a3c16d00cd22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-3802cad446880b5af8302021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-7900000000-2528c131a2de9ac708de2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0900000000-4f4a037239e73a53cdf82017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02cu-3900000000-936e06346a570c6042542017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-92d6e2de2b078e3954dd2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-de1484cb2a2e1d3a5b252017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1900000000-9d6f7e74ce616c37025d2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-ef694ab6a04429c4c1212017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mo-4900000000-b5c629ea77ec81ae3ef12021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-53cb591a2562f9e4a0a22021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-cc3debc3900bcf64ee112021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-583273c8100f9e55b4bd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3900000000-133ba70d31d2dfc831cb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6f75ad94e1497eec81392021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID15886
ChEMBL IDCHEMBL443064
KEGG Compound IDNot Available
Pubchem Compound ID16757
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB04051
HMDB IDHMDB02043
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID5PV
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