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Showing Compound Methyl 2-(methylthio)acetate (FDB014356)

Record Information
Version1.0
Creation date2010-04-08 22:11:13 UTC
Update date2018-05-29 01:11:23 UTC
Primary IDFDB014356
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 2-(methylthio)acetate
DescriptionMethyl 2-(methylthio)acetate belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 2-(methylthio)acetate is a cooked, cooked potato, and fruity tasting compound. Based on a literature review a significant number of articles have been published on Methyl 2-(methylthio)acetate.
CAS Number16630-66-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl 2-(methylthio)acetic acidGenerator
(methylthio)Acetic acidHMDB
Acetic acid, (methylthio)-, methyl esterHMDB
Methyl (methylithio)acetateHMDB
Methyl (methylmercapto)acetateHMDB
Methyl (methylsulfanyl)acetateHMDB
Methyl (methylthio)acetateHMDB
Methyl methylthioacetateHMDB
Methyl S-methylthioglycolateHMDB
S-MethylthioglycolateHMDB
Methyl 2-(methylsulfanyl)acetic acidGenerator
Methyl 2-(methylsulphanyl)acetateGenerator
Methyl 2-(methylsulphanyl)acetic acidGenerator
(Methylthio)acetic acidbiospider
Methyl 2-(methylthio)acetatebiospider
Methyl s-methylthioglycolatebiospider
Predicted Properties
PropertyValueSource
Water Solubility23.3 g/LALOGPS
logP0.38ALOGPS
logP0.54ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.89 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8O2S
IUPAC namemethyl 2-(methylsulfanyl)acetate
InChI IdentifierInChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChI KeyHZYCAKGEXXKCDM-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CSC
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.02450019
Classification
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • 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

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 39.98%; H 6.71%; O 26.63%; S 26.68%DFC
Melting PointNot Available
Boiling PointBp11 53-55°DFC
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-MSMethyl 2-(methylthio)acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vk-9100000000-67a8c3aad821bd0d4729Spectrum
Predicted GC-MSMethyl 2-(methylthio)acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl 2-(methylthio)acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-5900000000-d27c31172cfaf24333772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9700000000-09525c11b421c156f7c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-9000000000-76814fc95f00800d46392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-8900000000-735fb8745631ac6c79fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-5900000000-43fb422595b3ab7f14142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e8b17dc52dd79173ec4b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-9100000000-e5c946f135c17080e0092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-c6662a5830a4c34577e72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-605912f4cde7880d52f12021-09-23View Spectrum
NMRNot Available
ChemSpider ID77131
ChEMBL IDNot Available
KEGG Compound IDC03173
Pubchem Compound ID85522
Pubchem Substance IDNot Available
ChEBI ID47870
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35646
CRC / DFC (Dictionary of Food Compounds) IDMRT53-X:JPT36-Z
EAFUS ID2399
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID16630-66-3
GoodScent IDrw1062271
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
cooked potato
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
roasted nut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cooked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cookedpotato
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
roastednut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference