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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:22 UTC
Update Date2023-02-21 17:25:52 UTC
HMDB IDHMDB0037620
Secondary Accession Numbers
  • HMDB37620
Metabolite Identification
Common NameEthyl 4-(methylthio)butyrate
DescriptionEthyl 4-(methylthio)butyrate 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 4-(methylthio)butyrate.
Structure
Data?1677000352
Synonyms
ValueSource
Ethyl 4-(methylthio)butyric acidGenerator
Butanoic acid, 4-(methylthio)-, ethyl esterHMDB
Butyric acid, 4-(methylthio)-, ethyl esterHMDB
Ethyl 4-(methylthio)butanoateHMDB
FEMA 3681HMDB
Chemical FormulaC7H14O2S
Average Molecular Weight162.25
Monoisotopic Molecular Weight162.071450382
IUPAC Nameethyl 4-(methylsulfanyl)butanoate
Traditional Nameethyl 4-(methylsulfanyl)butanoate
CAS Registry Number22014-48-8
SMILES
CCOC(=O)CCCSC
InChI Identifier
InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChI KeyQNLREUZIHJHXRK-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Point95.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility1494 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.734 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP1.94ALOGPS
logP1.63ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44 m³·mol⁻¹ChemAxon
Polarizability18.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.81231661259
DarkChem[M-H]-132.13231661259
DeepCCS[M+H]+139.4830932474
DeepCCS[M-H]-137.20130932474
DeepCCS[M-2H]-173.05730932474
DeepCCS[M+Na]+148.15930932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 4-(methylthio)butyrateCCOC(=O)CCCSC1785.5Standard polar33892256
Ethyl 4-(methylthio)butyrateCCOC(=O)CCCSC1225.6Standard non polar33892256
Ethyl 4-(methylthio)butyrateCCOC(=O)CCCSC1242.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-(methylthio)butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rj-9000000000-7fc2a4734bf6191ac68b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-(methylthio)butyrate 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 4-(methylthio)butyrate 10V, Positive-QTOFsplash10-03di-2900000000-314efbac3bd2d0248faa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 20V, Positive-QTOFsplash10-016s-9400000000-e567cb00dfa2c770c6802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 40V, Positive-QTOFsplash10-004i-9000000000-cff7c22b0a3365d5073f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 10V, Negative-QTOFsplash10-0292-6900000000-17f53a10cc685196cd552016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 20V, Negative-QTOFsplash10-0002-9200000000-b7c5ee3ad977b98bc2572016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 40V, Negative-QTOFsplash10-0002-9000000000-1afb82c4d18a346a584b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 10V, Positive-QTOFsplash10-014i-8900000000-db0555ef35e6bba285ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 20V, Positive-QTOFsplash10-0btj-9100000000-b02c8b2a2ca11a45e86e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 40V, Positive-QTOFsplash10-01ot-9000000000-0f10ba363e7df0a9d3aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 10V, Negative-QTOFsplash10-001j-3900000000-9e4f59e309768db0dc452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 20V, Negative-QTOFsplash10-0002-9100000000-5d802a99d1dabe1073c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-(methylthio)butyrate 40V, Negative-QTOFsplash10-0002-9000000000-bda93275d306182e327b2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB016734
KNApSAcK IDNot Available
Chemspider ID4576449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463935
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037411
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.