ContaminantDB: METHYL 3-METHYLTHIOPROPIONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:18 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006656

Identification

Common Name

METHYL 3-METHYLTHIOPROPIONATE

Class

Small Molecule

Description

Methyl 3-(methylthio)propanoate is found in alcoholic beverages. Methyl 3-(methylthio)propanoate is isolated from pineapple (Ananas comosus), melon, naranjila fruit (Solanum quitoense) and white wine. Methyl 3-(methylthio)propanoate is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-(methylthio)propanoic acid	Generator
3-Methylsulfanyl-propionic acid methyl ester	HMDB
3-Methylsulfanyl-propionate methyl ester	HMDB
3-Methylsulphanyl-propionate methyl ester	HMDB
3-Methylsulphanyl-propionic acid methyl ester	HMDB
3-(Methylthio)propanoic acid methyl ester	HMDB
FEMA 2720	HMDB
Methyl 3-(methylmercapto)propionate	HMDB
Methyl 3-(methylsulfanyl)propanoate	HMDB
Methyl 3-(methylthio)propionate	HMDB
Methyl 3-methylthiopropanoate	HMDB
Methyl 3-methylthiopropionate	HMDB
Methyl beta -methylmercaptopropionate	HMDB
Methyl beta -methylthiopropionate	HMDB
Methyl beta-methiopropionate	HMDB
Methyl beta-methylmercaptopropionate	HMDB
Methyl beta-methylthiopropionate	HMDB
Methyl ester OF 3-(methylthio)propanoic acid	HMDB
Methyl methylthiopropanoate	HMDB
Methyl-3-(methylthio)propionate	HMDB
Methyl-3-methylmercaptopropionate	HMDB
Propanoic acid, 3-(methylthio)-, methyl ester	HMDB
Propionic acid, 3-(methylthio)-, methyl ester	HMDB
Propionic acid, 3-(methylthio)-, methyl ester (8ci)	HMDB
Methyl 3-(methylsulfanyl)propanoic acid	HMDB
Methyl 3-(methylsulphanyl)propanoate	HMDB
Methyl 3-(methylsulphanyl)propanoic acid	HMDB
Methyl-b-methylthiopropionate	HMDB
Methyl-b-methylthiopropionic acid	HMDB
Methyl-beta-methylthiopropionic acid	HMDB
Methyl-β-methylthiopropionate	HMDB
Methyl-β-methylthiopropionic acid	HMDB

Chemical Formula

C₅H₁₀O₂S

Average Molecular Mass

134.197 g/mol

Monoisotopic Mass

134.040 g/mol

CAS Registry Number

13532-18-8

IUPAC Name

methyl 3-(methylsulfanyl)propanoate

Traditional Name

methyl 3-(methylsulfanyl)propanoate

SMILES

COC(=O)CCSC

InChI Identifier

InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3

InChI Key

DMMJVMYCBULSIS-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.98	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.49 m³·mol⁻¹	ChemAxon
Polarizability	14.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-13f2f62d0814467520cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-2900000000-4e832d271171a7aad876	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9500000000-fc6001e286c89a081fa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9100000000-b3f08108acef20297649	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9200000000-16886e456d436d5d70e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-292f9d16150712448f12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-71e8eb706dd4eea9e25d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gw0-9700000000-719d5e9cacaade09311c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-9000000000-b5a6045ebd5cb11d791b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-0beb55df43a6882b5422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034377

FooDB ID

FDB003806

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

55549

ChEBI ID

Not Available

PubChem Compound ID

61641

Kegg Compound ID

Not Available

YMDB ID

YMDB01750

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

METHYL 3-METHYLTHIOPROPIONATE (CHEM006656)

Structure for CHEM006656: METHYL 3-METHYLTHIOPROPIONATE