Record Information
Version1.0
Creation date2010-04-08 22:08:33 UTC
Update date2018-05-28 23:23:18 UTC
Primary IDFDB009393
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+/-)-Ethyl 2-hydroxy-2-methylbutyrate
Description(+/-)-Ethyl 2-hydroxy-2-methylbutyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on (+/-)-Ethyl 2-hydroxy-2-methylbutyrate.
CAS Number77-70-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility55.2 g/LALOGPS
logP1.56ALOGPS
logP0.99ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.59 m³·mol⁻¹ChemAxon
Polarizability15.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O3
IUPAC nameethyl 2-hydroxy-2-methylbutanoate
InChI IdentifierInChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3
InChI KeyKIYWRWLZHQZKKD-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C(C)(O)CC
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Tertiary 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9000000000-8dd8260e9a370d6972c1Spectrum
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-2-methylbutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-5900000000-9b79de02b976703ef61fSpectrum
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-f482183144bb01e53b892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fba-9600000000-4401d6e3de5216608c8f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pir-9000000000-f3978e33515afcdc009b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-4900000000-76a1f4a752a614bde6c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9500000000-f8a063b33decdda91fa82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-aafd6ca9d1b8107ed7362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9200000000-f6aa5dc70fe5cc55c8712021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ae82af5a5103e426f1fb2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1ea58d5a361481465a4f2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9600000000-2d32736502960e800cd12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ke-9400000000-ff1ca3847b0b15d441b72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0604-9000000000-d34b42291d1df46612aa2021-09-25View Spectrum
NMRNot Available
ChemSpider ID91747
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID101536
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32269
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1228
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1470051
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference