2-Ethyl-2-Hydroxybutyric acid (CHEM035291)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:38:18 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035291
Identification
Common Name2-Ethyl-2-Hydroxybutyric acid
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Ethyl-2-hydroxybutyrateGenerator
2-Et-2-hbaMeSH
2-Ethyl-2-hydroxybutanoateHMDB
2-Ethyl-2-hydroxybutanoic acidHMDB
2-Ethyl-2-hydroxy-butyrateGenerator, HMDB
2-Ethyl-2-hydroxybutyric acidMeSH
Chemical FormulaC6H12O3
Average Molecular Mass132.158 g/mol
Monoisotopic Mass132.079 g/mol
CAS Registry Number3639-21-2
IUPAC Name2-ethyl-2-hydroxybutanoic acid
Traditional Name2-ethyl-2-hydroxybutyric acid
SMILESCCC(O)(CC)C(O)=O
InChI IdentifierInChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChI KeyLXVSANCQXSSLPA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Hydroxy fatty acid
  • Branched fatty acid
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Tertiary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility187 g/LALOGPS
logP0.52ALOGPS
logP1.01ChemAxon
logS0.15ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.6 m³·mol⁻¹ChemAxon
Polarizability13.67 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0550-9100000000-a6fec87c536f0266d0ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-05br-9530000000-a16ed0ea8e6b25c4d628Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-014i-9600000000-1d7b4df78527d4ce151bSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-066v-9000000000-51125c1804603ee4441cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)splash10-05mp-9000000000-896762c5db2bf99e4884Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-9ffa6632abe7fbcaeb7cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014j-9000000000-b226375dc480217881fbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9000000000-3ce36d6e0073b1203f6eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-000i-9400000000-1edfc36c079863fb3f94Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-cc548057bd06faeea686Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f9e9b547fa32a6380096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-5900000000-dceeb380c3390ad8b732Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-9500000000-d040e204b1ebcddd9605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-9000000000-76cdd193dc904f551fc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-7900000000-92318c3f09879fa25655Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-f3d80ca2cdcec8b6a171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-7ab7237c463bf2e4ff16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9100000000-1e8fe3133b033c02d3f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-b47cfbaf7f8c7be6f37bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-530cc44ecfab0b3f8706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-da9ff826d81c635f58f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-5900000000-b5ff7a2bb6db4955cc53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-9000000000-e4440740c9344ea040b8Spectrum
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 IDNot Available
HMDB IDHMDB0001975
FooDB IDFDB022773
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6411
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID69629
ChEBI IDNot Available
PubChem Compound ID77199
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. SCHMIDT G: [Incidence and excretion alpha-ethyl-alpha-hydroxybutyric acid after carbromal intake]. Naunyn Schmiedebergs Arch Exp Pathol Pharmakol. 1956;229(1):67-74.