Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2018-05-28 23:11:11 UTC
Primary IDFDB003230
Secondary Accession Numbers
  • FDB018739
  • FDB003810
Chemical Information
FooDB NamePentanoic acid
DescriptionValeric acid, also known as pentanoic acid or valerate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Valeric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Valeric acid is a potentially toxic compound.
CAS Number109-52-4
Structure
Thumb
Synonyms
SynonymSource
1-Butanecarboxylic acidChEBI
CH3-[CH2]3-COOHChEBI
N-BuCOOHChEBI
N-PentanoateChEBI
N-Pentanoic acidChEBI
N-Valeric acidChEBI
PentanoateChEBI
Pentanoic acidChEBI
Pentoic acidChEBI
Propylacetic acidChEBI
ValerateChEBI
Valerianic acidChEBI
ValeriansaeureChEBI
Valeric acid, normalChEBI
1-ButanecarboxylateGenerator
N-ValerateGenerator
PentoateGenerator
PropylacetateGenerator
ValerianateGenerator
Valerate, normalGenerator
1-PentanoateHMDB
1-Pentanoic acidHMDB
ButanecarboxylateHMDB
Butanecarboxylic acidHMDB
Kyselina valerovaHMDB
N-C4H9COOHHMDB
ValeriansaureHMDB
Valeric acid normalHMDB
N-Pentanoic acid, ammonium saltHMDB
N-Pentanoic acid, potassium saltHMDB
N-Pentanoic acid, sodium saltHMDB
N-Pentanoic acid, zinc saltHMDB
N-Pentanoic acid, maganese (+2) saltHMDB
N-Pentanoic acid, 11C-labeledHMDB
Lithium pentanoateHMDB
N-Pentanoic acid, 11C-labeled sodium saltHMDB
Valeric acidKEGG
FEMA 3101db_source
n-Pentanoatebiospider
n-Pentanoic acidbiospider
n-Valeratebiospider
n-Valeric acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility40.3 g/LALOGPS
logP1.34ALOGPS
logP1.37ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.47 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC namepentanoic acid
InChI IdentifierInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChI KeyNQPDZGIKBAWPEJ-UHFFFAOYSA-N
Isomeric SMILESCCCCC(O)=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Classification
Description belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting PointFp -34.5°DFC
Boiling PointBp15 86-88°DFC
Experimental Water Solubility24 mg/mL at 25 oCYALKOWSKY,SH & HE,Y (2003)
Experimental logP1.39HANSCH,C ET AL. (1995)
Experimental pKapKa 4.81DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.95DFC
Refractive Indexn23D 1.4075DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03fr-9000000000-5ef705125c3c70ad3df3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-2160417549a364f722dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03fr-9000000000-5ef705125c3c70ad3df3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9000000000-2160417549a364f722dfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-317b810c8d610eaf0188View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9200000000-cfee4e723931c0c4882eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0kdi-9200000000-68de4edfab1763d25290View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-5807dc032b484168ad7fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-6815adcb2b82e3f1f29fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-03fr-9000000000-5ef705125c3c70ad3df3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-03di-9000000000-90144d1440b06340fe7eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0udi-0900000000-99bad9fba8cf3bc081e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0udi-0900000000-95b1b8722cad92c490e7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0udi-2900000000-d6ebac4ebed40b98b291View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0udi-9000000000-94459eb26bcb7c315bcdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0a4i-9000000000-e212c5cbe08c4eb40b95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-0900000000-99bad9fba8cf3bc081e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-0900000000-95b1b8722cad92c490e7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-2900000000-d6ebac4ebed40b98b291View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0udi-9000000000-94459eb26bcb7c315bcdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-e212c5cbe08c4eb40b95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-0udi-3900000000-dd2e8ada707700a86c15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-9700000000-3b6086e299b180404c66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9100000000-1c4280d0a9143e3d48d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bc80b097ba0f51c3ca40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-a4de42a48fe44ac339faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9800000000-543e60b2b278c1d51c48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-6b15e313e3ee4ada68aaView in MoNA
MSMass Spectrum (Electron Ionization)splash10-03di-9000000000-9246123374d3104316a3View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7701
ChEMBL IDCHEMBL268736
KEGG Compound IDC00803
Pubchem Compound ID7991
Pubchem Substance IDNot Available
ChEBI ID17418
Phenol-Explorer IDNot Available
DrugBank IDDB02406
HMDB IDHMDB00892
CRC / DFC (Dictionary of Food Compounds) IDCTS63-D:CTS63-D
EAFUS ID3822
Dr. Duke IDVALERIANIC-ACID|N-VALERIC-ACID|VALERIC-ACID|PENTANOIC-ACID|PENTAN-1-OIC-ACID
BIGG IDNot Available
KNApSAcK IDC00001208
HET IDLEA
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID109-52-4
GoodScent IDrw1009341
SuperScent ID7991
Wikipedia IDValeric acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti hysteric52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti insomniac52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
hypotensiveDUKE
myorelaxantDUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
tranquilizerDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
animal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sickening
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
putrid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acidic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rancid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).