Methyl (methylthio)acetate

HCID 85522CAS 16630-66-3
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CSC
InChIKey
HZYCAKGEXXKCDM-UHFFFAOYSA-N
Molecular formula
C4H8O2S
Average molar mass
120.17 g/mol
Monoisotopic mass
120.02450067

Names & identifiers

Preferred name
Methyl (methylthio)acetate
IUPAC
methyl 2-methylsulfanylacetate
English name
METHYL (METHYLTHIO)ACETATE
Molecular formula
C4H8O2S
Molecular weight
120.17

Names & synonyms

Methyl (methylthio)acetate16630-66-3Methyl 2-(methylthio)acetatemethyl 2-methylsulfanylacetatemethyl 2-(methylsulfanyl)acetateAcetic acid, (methylthio)-, methyl ester(Methylthio)acetic Acid Methyl EsterMethyl (methylithio)acetateAcetic acid, 2-(methylthio)-, methyl estermethyl methylthioacetateGN58C28ML9UNII-GN58C28ML9
Show more names
FEMA 4003METHYL3-METHYLTHIOACETATEMETHYL S-METHYLTHIOGLYCOLATEMethyl(Methylthio)acetate>METHYL (METHYLMERCAPTO)ACETATEMethyl (methylsulfanyl)acetateMethyl (methylthio)acetate 98%
DTXSID20168090EINECS 240-683-4FEMA NO. 4003METHYL METHYLSULFANYLACETATEMETHYL (METHYLTHIO)ACETATE [FHFI]METHYLSULFANYLACETIC ACID METHYL ESTERRefChem:157120DTXCID1090581

Database identifiers

CAS
16630-66-3
PubChem CID
85522
DTXSID
DTXSID20168090
ChEBI
CHEBI:173329
UNII
GN58C28ML9
EC Number
240-683-4
Nikkaji
J318.271A

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
51.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
7

Experimental & physicochemical properties

Density1.105-1.115 (20 °C)
Solubility · 2 items

Soluble in non-polar solvents; insoluble in water

Soluble (in ethanol)

Boiling Point · 2 items

49.00 to 51.00 °C. @ 12.00 mm Hg

144-145 °C

Refractive Index1.464-1.466
Physical DescriptionClear, colourless liquid; Fruity, pungent aroma
Kovats Retention Index · 3 items

925；855

918；889；894；904；929

1412；1386；1402；1395；1414；1352；1393

Physicochemical properties

Boiling point
49 · 49-51 °C/12 mmHg (lit.)
Density
1.11 g/mL · 1.11 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.4650(lit.)
FEMA
4003 · 4003 | METHYL (METHYLTHIO)ACETATE
FLAVIS Number
12.146 · 12.146 | Methyl (methylthio)acetate
Flash point
140 °F · 140 °F

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 52.9% (91 of 172) of all reports.

Warning

H226 (47.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 172 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 91 of 172 reports by companies.；There are 3 notifications provided by 81 of 172 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: Acetic acid, (methylthio)-, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 03-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23405

Acetic acid, (methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (47.1%)

Regulatory information

Regulatory Information · 4 items

Chemical: Acetic acid, (methylthio)-, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 03-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/23405

Acetic acid, (methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F
8-13
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 3272 3/PG 3
hs_code
29309090
Signal word
Warning

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular；Membrane

Uses & manufacturing

Use Classification · 4 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications · 4 items

OccurrenceReportedly present in cantaloupe, honeydew, watermelon, papaya, pineapple, durian (Durio zibethinus) and kiwifruit

UsesMethyl (methylthio)acetate may be used in chemical synthesis.

UsesMethyl (Methylthio)acetate is a reagent used in the synthesis of lupeol derivatives as pro-inflammator cytokin inhibitors.

General DescriptionMethyl (methylthio)acetate is a thioether ester and is considered of importance to the aroma profiles of Cucumis melo fruit. It is identified as new sulfur volatile in strawberry.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: Methyl 2-(methylthio)acetate is a carboxylic ester.

Related reactions

4 records
New reaction record

Linked notes

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