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Showing Compound Ethyl 4-(methylthio)butyrate (FDB016734)

Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2015-07-20 23:32:04 UTC
Primary IDFDB016734
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number22014-48-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl 4-(methylthio)butyric acidGenerator
Butanoic acid, 4-(methylthio)-, ethyl esterHMDB
Butyric acid, 4-(methylthio)-, ethyl esterHMDB
Ethyl 4-(methylthio)butanoateHMDB
FEMA 3681HMDB
Ethyl 4-(methylthio)butyratedb_source
Predicted 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
Chemical FormulaC7H14O2S
IUPAC nameethyl 4-(methylsulfanyl)butanoate
InChI IdentifierInChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChI KeyQNLREUZIHJHXRK-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCCSC
Average Molecular Weight162.25
Monoisotopic Molecular Weight162.071450382
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
  • 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.82%; H 8.70%; O 19.72%; S 19.76%DFC
Melting PointNot Available
Boiling PointBp15 95°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd23 1DFC
Refractive Indexn23D 1.4592DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 4-(methylthio)butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01rj-9000000000-7fc2a4734bf6191ac68bSpectrum
Predicted GC-MSEthyl 4-(methylthio)butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-314efbac3bd2d0248faa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016s-9400000000-e567cb00dfa2c770c6802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-cff7c22b0a3365d5073f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0292-6900000000-17f53a10cc685196cd552016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-b7c5ee3ad977b98bc2572016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-1afb82c4d18a346a584b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-db0555ef35e6bba285ca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btj-9100000000-b02c8b2a2ca11a45e86e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9000000000-0f10ba363e7df0a9d3aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-3900000000-9e4f59e309768db0dc452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-5d802a99d1dabe1073c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-bda93275d306182e327b2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4576449
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463935
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37620
CRC / DFC (Dictionary of Food Compounds) IDJJR22-S:KSY00-P
EAFUS ID1267
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037411
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
sulfury
  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