Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2018-05-29 01:45:10 UTC
Primary IDFDB020145
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-(methylthio)propanoate
DescriptionIsolated from pineapple (Ananas comosus), melon, passion fruit and other fruitsand is) also present in alcoholic beverages and Parmesan cheese. Flavouring ingredient. Ethyl 3-(methylthio)propanoate is found in many foods, some of which are milk and milk products, pineapple, fruits, and alcoholic beverages.
CAS Number13327-56-5
Structure
Thumb
Synonyms
SynonymSource
3-(Methylthio)propanoic acid ethyl esterChEBI
Ethyl 3-(methylthio)propanoateChEBI
Ethyl 3-(methylthio)propionateChEBI
Ethyl 3-methylmercaptopropionateChEBI
Ethyl methyl mercaptopropionateChEBI
3-(Methylthio)propanoate ethyl esterGenerator
Ethyl 3-(methylthio)propanoic acidGenerator
Ethyl 3-(methylthio)propionic acidGenerator
Ethyl 3-methylmercaptopropionic acidGenerator
Ethyl methyl mercaptopropionic acidGenerator
Ethyl 3-methylthiopropionic acidGenerator
3-(Methylthio)propionic acid ethylesterHMDB
Ethyl 3-(methylsulfanyl)propanoateHMDB
Ethyl 3-methylthiopropanoateHMDB
Ethyl beta -methylthiopropionateHMDB
Ethyl beta-methylthiopropionateHMDB
Ethyl methylthiopropanoateHMDB
FEMA 3343HMDB
Propanoic acid, 3-(methylthio)-, ethyl esterHMDB
Propionic acid, 3-(methylthio)-, ethyl esterHMDB
Predicted Properties
PropertyValueSource
Water Solubility5.3 g/LALOGPS
logP1.38ALOGPS
logP1.34ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.24 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2S
IUPAC nameethyl 3-(methylsulfanyl)propanoate
InChI IdentifierInChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
InChI KeyYSNWHRKJEKWJNY-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCSC
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 48.62%; H 8.16%; O 21.59%; S 21.63%DFC
Melting PointNot Available
Boiling PointBp18 88°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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9300000000-029e31417dd68f480b60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-1900000000-5bf8b1d6ee6320d4c1b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfs-9700000000-8bcaf49d26d088c50af9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9100000000-e0f8ca1ee495f433791bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-7645bab4e5fe8392cce3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9100000000-a4d3fefdf137fe9f1a0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-cce896b87192798ff9bfView in MoNA
ChemSpider ID55501
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61592
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40413
CRC / DFC (Dictionary of Food Compounds) IDHKQ35-E:MKW85-A
EAFUS ID1270
Dr. Duke IDETHYL-BETA-METHYLTHIOPROPIONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008241
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.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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.
ripe
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pulpy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tomato
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).