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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:50 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032270
Secondary Accession Numbers
  • HMDB32270
Metabolite Identification
Common 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.
Structure
Data?1563862240
Synonyms
ValueSource
(+/-)-ethyl 2-hydroxy-3-methylvaleric acidGenerator
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Nameethyl 2-hydroxy-3-methylpentanoate
Traditional Nameethyl 2-hydroxy-3-methylpentanoate
CAS Registry Number24323-38-4
SMILES
CCOC(=O)C(O)C(C)CC
InChI Identifier
InChI=1S/C8H16O3/c1-4-6(3)7(9)8(10)11-5-2/h6-7,9H,4-5H2,1-3H3
InChI KeyTXLBCYISDOYPIH-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.71731661259
DarkChem[M-H]-133.44231661259
DeepCCS[M+H]+137.64730932474
DeepCCS[M-H]-134.9330932474
DeepCCS[M-2H]-171.33130932474
DeepCCS[M+Na]+146.73830932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+143.832859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-Ethyl 2-hydroxy-3-methylvalerateCCOC(=O)C(O)C(C)CC1529.0Standard polar33892256
(+/-)-Ethyl 2-hydroxy-3-methylvalerateCCOC(=O)C(O)C(C)CC1105.7Standard non polar33892256
(+/-)-Ethyl 2-hydroxy-3-methylvalerateCCOC(=O)C(O)C(C)CC1101.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-Ethyl 2-hydroxy-3-methylvalerate,1TMS,isomer #1CCOC(=O)C(O[Si](C)(C)C)C(C)CC1204.8Semi standard non polar33892256
(+/-)-Ethyl 2-hydroxy-3-methylvalerate,1TBDMS,isomer #1CCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)CC1415.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-4a4882083418b7525d742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9710000000-7d3a029e54e11ba0071a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 10V, Positive-QTOFsplash10-03di-4900000000-e125758cdcda593f9ff62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 20V, Positive-QTOFsplash10-0a4i-9200000000-bb83c48cee34da4aab9a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 40V, Positive-QTOFsplash10-0a4i-9000000000-3a167e1eea8daaf3e7e02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 10V, Negative-QTOFsplash10-0a4i-5900000000-28d12bb3e2d4ad5a17fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 20V, Negative-QTOFsplash10-08fs-9700000000-09972f2584be2e8f31692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 40V, Negative-QTOFsplash10-0a4j-9000000000-fdb911eccdcc68d26cb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 10V, Positive-QTOFsplash10-00kr-9600000000-cff1093c88c3fee15c862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 20V, Positive-QTOFsplash10-014i-9000000000-9c7c815b0f831377d0c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 40V, Positive-QTOFsplash10-0aou-9000000000-a0c6ddff6a55aa5ced6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 10V, Negative-QTOFsplash10-0a4i-0900000000-8f721ac0687e64e8b9a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 20V, Negative-QTOFsplash10-03dl-9600000000-f9684d298d550276b1342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 2-hydroxy-3-methylvalerate 40V, Negative-QTOFsplash10-0005-9200000000-9bb8d8ddb9539c92a7712021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009394
KNApSAcK IDNot Available
Chemspider ID13658708
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13026600
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.