ETHYL 2-METHYLBUTYRATE (CHEM005652)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:04:50 UTC
Update Date2016-11-09 01:09:35 UTC
Accession NumberCHEM005652
Identification
Common NameETHYL 2-METHYLBUTYRATE
ClassSmall Molecule
DescriptionA fatty acid ethyl ester obtained by the formal condensation of 2-methylbutyric acid with ethanol. It is a constituent of the aroma of wines, strawberries, blueberries, and apples.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methylbutanoic acid ethyl esterChEBI
Butanoic acid, 2-methyl-, ethyl esterChEBI
Butyric acid, 2-methyl-, ethyl esterChEBI
Ethyl 2-methylbutanoateChEBI
Ethyl alpha-methylbutyrateChEBI
2-Methylbutanoate ethyl esterGenerator
Butanoate, 2-methyl-, ethyl esterGenerator
Butyrate, 2-methyl-, ethyl esterGenerator
Ethyl 2-methylbutanoic acidGenerator
Ethyl a-methylbutyrateGenerator
Ethyl a-methylbutyric acidGenerator
Ethyl alpha-methylbutyric acidGenerator
Ethyl α-methylbutyrateGenerator
Ethyl α-methylbutyric acidGenerator
Ethyl 2-methylbutyric acidGenerator
2-Methyl-ethyl ester(.+-.)-butanoic acidHMDB
2-Methyl-ethyl ester(.+/-.)-butanoic acidHMDB
Butyric acid, 2-methyl-, ethyl ester (8ci)HMDB
Ethyl 2-methyl butyrateHMDB
Ethyl alpha -methylbutyrateHMDB
FEMA 2443HMDB
Ethyl 2-methyl-butanoic acidGenerator
Chemical FormulaC7H14O2
Average Molecular Mass130.185 g/mol
Monoisotopic Mass130.099 g/mol
CAS Registry Number7452-79-1
IUPAC Nameethyl 2-methylbutanoate
Traditional Nameethyl 2-methylbutanoate
SMILESCCOC(=O)C(C)CC
InChI IdentifierInChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
InChI KeyHCRBXQFHJMCTLF-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility4.16 g/LALOGPS
logP2.38ALOGPS
logP1.97ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.96 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-c67ce7d1e083ae180d47Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-1f771d5f122d8509ac26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053i-9300000000-9d896e54b70902ce1a56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-929834da4bfe99de3b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-71f2b191506baa048335Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-ea2d1545369149cc6c65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ea16ca910e6ea9fbf53fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-c83f92da456b78baea0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-9800000000-cc057d042e5f608aaa5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9100000000-93094248cf7d4c3b50b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9100000000-88ec4256d75360c1f963Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-cd986aae045be0820fb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-88b9f9e582718680dd72Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H 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 IDHMDB0033745
FooDB IDFDB011877
Phenol Explorer IDNot Available
KNApSAcK IDC00030220
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID22453
ChEBI ID88452
PubChem Compound ID24020
Kegg Compound IDNot Available
YMDB IDYMDB01353
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23787728
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24661745
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29622195
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=30384466
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=30458270
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=30539627
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=30892030
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31167477
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=31260121
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=31606633
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=31654952
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=32069959
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=32474932
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=32535908
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=32825204
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=32898595
18. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
19. 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.
20. 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.
21. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
22. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
23. The lipid handbook with CD-ROM