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Showing Compound Pivalic acid (FDB111687)

Record Information
Version1.0
Creation date2020-04-06 11:08:27 UTC
Update date2020-04-06 23:43:20 UTC
Primary IDFDB111687
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePivalic acid
DescriptionPivalic acid, also known as pivalinsaeure or acide pivalique, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Pivalic 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 pivalic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pivalic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,2-Dimethylpropionic acidChEBI
Acide 2,2-dimethylpropanoiqueChEBI
Acide pivaliqueChEBI
Acido pivalicoChEBI
alpha,alpha-Dimethylpropionic acidChEBI
Dimethylpropionic acidChEBI
Neopentanoic acidChEBI
PivalinsaeureChEBI
Tert-pentanoic acidChEBI
Trimethylacetic acidChEBI
2,2-DimethylpropionateGenerator
a,a-DimethylpropionateGenerator
a,a-Dimethylpropionic acidGenerator
alpha,alpha-DimethylpropionateGenerator
Α,α-dimethylpropionateGenerator
Α,α-dimethylpropionic acidGenerator
DimethylpropionateGenerator
NeopentanoateGenerator
Tert-pentanoateGenerator
TrimethylacetateGenerator
PivalateGenerator
2,2-Dimethyl-propanoic acidHMDB
2,2-Dimethyl-propionic acidHMDB
2,2-Dimethylpropanoic acidHMDB
Kyselina 2,2-dimethylpropionovaHMDB
Kyselina pivalovaHMDB
Neovaleric acidHMDB
Pivalic acid (acd/name 4.0)HMDB
PivalinsaureHMDB
Tert-C4H9COOHHMDB
Trimethyl-acetic acidHMDB
Versatic 5HMDB
Pivalic acid, sodium saltHMDB
Predicted Properties
PropertyValueSource
Water Solubility56.9 g/LALOGPS
logP1.37ALOGPS
logP1.58ChemAxon
logS-0.25ALOGPS
pKa (Strongest Acidic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.35 m³·mol⁻¹ChemAxon
Polarizability10.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O2
IUPAC name2,2-dimethylpropanoic acid
InChI IdentifierInChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChI KeyIUGYQRQAERSCNH-UHFFFAOYSA-N
Isomeric SMILESCC(C)(C)C(O)=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Classification
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSPivalic acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-e957b65f703c5d0a437eSpectrum
GC-MSPivalic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-230e0140d18957e6c133Spectrum
GC-MSPivalic acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-e957b65f703c5d0a437eSpectrum
GC-MSPivalic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-230e0140d18957e6c133Spectrum
Predicted GC-MSPivalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9100000000-9c9424249e591db177fbSpectrum
Predicted GC-MSPivalic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abl-9100000000-d0ef6bd0ff990f0e982aSpectrum
Predicted GC-MSPivalic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-2fa44ebd114efa84c1eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-50d93d8a6c80fafb73142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-f9cb2c03b6c1d9852f832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-22a1ac6f3a1952ac0e522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-6c14e98fce7c91ecf2982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-9500000000-17d0ccd01dbbf5d594272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-4c159e60dacc58e6ba982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-4c159e60dacc58e6ba982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9l-9200000000-6005f4b54f4cd522cb5d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-87a9e3b6de2688f21ca92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-9290e064976d791d3ebf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1398b3c94c7e4a370a6b2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference