Showing Compound Ethyl 2-(methyldithio)propionate (FDB018359)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:40 UTC

Update date

2015-07-21 06:27:22 UTC

Primary ID

FDB018359

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 2-(methyldithio)propionate

Description

Ethyl 2-(methyldithio)propionate 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). Ethyl 2-(methyldithio)propionate is a fruity and sulfury tasting compound. Based on a literature review very few articles have been published on Ethyl 2-(methyldithio)propionate.

CAS Number

23747-43-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Ethyl 2-(methyldisulfanyl)propanoic acid	Generator
Ethyl 2-(methyldisulphanyl)propanoate	Generator
Ethyl 2-(methyldisulphanyl)propanoic acid	Generator
Ethyl 2-(methyldithio)propionic acid	Generator
FEMA 3834	HMDB
Propanoic acid, 2-(methyldithio)-, ethyl ester	HMDB

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	2.23	ALOGPS
logP	1.82	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-7.2	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	5	ChemAxon
Refractivity	47.16 m³·mol⁻¹	ChemAxon
Polarizability	18.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H12O2S2

IUPAC name

ethyl 2-(methyldisulfanyl)propanoate

InChI Identifier

InChI=1S/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3

InChI Key

DZOQRCWJNNRVPT-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)C(C)SSC

Average Molecular Weight

180.288

Monoisotopic Molecular Weight

180.027871008

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Dialkyldisulfide
Organic disulfide
Carboxylic acid ester
Sulfenyl compound
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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 105°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 39.97%; H 6.71%; O 17.75%; S 35.57%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ethyl 2-(methyldithio)propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9800000000-c1ca5131118de6b69ee6	Spectrum
Predicted GC-MS	Ethyl 2-(methyldithio)propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-653a10fab75d9cdccd94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9800000000-2b856cf961470e77e36a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9400000000-427528af7a4cee7a4fac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-4900000000-a403d7b91bc8cf42df2e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9200000000-37e99ed818a7a9bad828	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-9300000000-ab2cd7990eedaba9ef4a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pc9-3900000000-84088c3e41399695af37	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9500000000-f0cca1e230ef3a7ee132	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-216eb41118648c6436b7	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-7900000000-41432e15226c8850434f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-96f0963c2db5ecd74430	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9000000000-1e57aef44210b1546504	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

82153

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

90972

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38896

CRC / DFC (Dictionary of Food Compounds) ID

LJW07-M:LJW32-Q

EAFUS ID

1301

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1043771

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference