Record Information
Version1.0
Creation date2010-04-08 22:08:33 UTC
Update date2018-05-28 23:23:18 UTC
Primary IDFDB009394
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+/-)-Ethyl 2-hydroxy-3-methylvalerate
Description(+/-)-Ethyl 2-hydroxy-3-methylvalerate 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-3-methylvalerate.
CAS Number24323-38-4
Structure
Thumb
Synonyms
SynonymSource
(+/-)-ethyl 2-hydroxy-3-methylvaleric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility26 g/LALOGPS
logP1.5ALOGPS
logP1.36ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.95 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16O3
IUPAC nameethyl 2-hydroxy-3-methylpentanoate
InChI IdentifierInChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3
InChI KeyTXLBCYISDOYPIH-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C(O)C(C)CC
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
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
  • Monosaccharide
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
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
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-3-methylvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9000000000-4a4882083418b7525d74Spectrum
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-3-methylvalerate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9710000000-7d3a029e54e11ba0071aSpectrum
Predicted GC-MS(+/-)-Ethyl 2-hydroxy-3-methylvalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4900000000-e125758cdcda593f9ff62016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-bb83c48cee34da4aab9a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3a167e1eea8daaf3e7e02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-28d12bb3e2d4ad5a17fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fs-9700000000-09972f2584be2e8f31692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9000000000-fdb911eccdcc68d26cb72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9600000000-cff1093c88c3fee15c862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-9c7c815b0f831377d0c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-a0c6ddff6a55aa5ced6e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8f721ac0687e64e8b9a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9600000000-f9684d298d550276b1342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9200000000-9bb8d8ddb9539c92a7712021-09-22View Spectrum
NMRNot Available
ChemSpider ID13658708
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID13026600
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32270
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1233
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593731
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
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference