Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2015-07-21 06:42:48 UTC
Primary IDFDB020141
Secondary Accession Numbers
  • FDB009392
Chemical Information
FooDB NameEthyl (±)-3-hydroxybutyrate
DescriptionEthyl (±)-3-hydroxybutyrate, also known as ethyl b-hydroxybutyric acid, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on Ethyl (±)-3-hydroxybutyrate.
CAS Number35608-64-1
Structure
Thumb
Synonyms
SynonymSource
Ethyl beta-hydroxybutyrateChEBI
Ethyl b-hydroxybutyrateGenerator
Ethyl b-hydroxybutyric acidGenerator
Ethyl beta-hydroxybutyric acidGenerator
Ethyl β-hydroxybutyrateGenerator
Ethyl β-hydroxybutyric acidGenerator
Ethyl (±)-3-hydroxybutyric acidGenerator
Ethyl 3-hydroxybutyrateHMDB
FEMA 3428HMDB
Ethyl 3-hydroxybutyric acidGenerator
(S)-Ethyl 3-hydroxybutyrateMeSH
(R)-Ethyl 3-hydroxybutyrateMeSH
Ethyl (±)-3-hydroxybutyratemanual
Predicted Properties
PropertyValueSource
Water Solubility299 g/LALOGPS
logP0.39ALOGPS
logP0.12ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)15.41ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.98 m³·mol⁻¹ChemAxon
Polarizability14.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O3
IUPAC nameethyl 3-hydroxybutanoate
InChI IdentifierInChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
InChI KeyOMSUIQOIVADKIM-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC(C)O
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
Classification
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.53%; H 9.15%; O 36.32%DFC
Melting PointNot Available
Boiling PointBp 184-185°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.01DFC
Refractive Indexn20D 1.4200DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl 3-hydroxybutyrate, non-derivatized, GC-MS Spectrumsplash10-0079-9100000000-2cfa78e1dd2a78c6c2bfSpectrum
GC-MSEthyl 3-hydroxybutyrate, non-derivatized, GC-MS Spectrumsplash10-0079-9100000000-2cfa78e1dd2a78c6c2bfSpectrum
Predicted GC-MSEthyl 3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056v-9000000000-14ac82ba5f2fa0560c9bSpectrum
Predicted GC-MSEthyl 3-hydroxybutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ei-9800000000-87a106098a2fa722c6e9Spectrum
Predicted GC-MSEthyl 3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthyl 3-hydroxybutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-821e1d58f00dc134bc41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9400000000-6acb5f514fae0d85b0efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d91a0f109a961f30b130Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-8900000000-325a24d608d0e012af42Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9300000000-7f99ffb2ccdae5cb99fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-9000000000-01dee6fc7aae342f2cd4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014s-9300000000-a3022f712b79ae845136Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-5c2e49dd5c0a75ce8a0cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-1f8d547cae4e101d9c42Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001a-9200000000-77ff4602f5c0979f4de2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052o-9000000000-6baceb257f6b1a134c52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-9000000000-e3acf6e8dfc5bb17bce3Spectrum
NMRNot Available
ChemSpider ID56334
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62572
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40409
CRC / DFC (Dictionary of Food Compounds) IDGZG28-W:MKV90-T
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