HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl (methylthio)acetate
FEMA 4003 · Methyl 2-(methylthio)acetate · METHYL3-METHYLTHIOACETATE · METHYL (METHYLTHIO)ACETATE · Methyl (methylithio)acetate · METHYL S-METHYLTHIOGLYCOLATE · Methyl(Methylthio)acetate>METHYL (METHYLMERCAPTO)ACETATE · Methyl (methylsulfanyl)acetate
Identifiers & Physical Properties
| CAS No. | 16630-66-3 |
|---|---|
| Molecular formula | C4H8O2S |
| Average molar mass | 120.17 g/mol |
| Monoisotopic mass | 120.02450067 g/mol |
| SMILES | COC(=O)CSC |
| InChIKey | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| PubChem CID | 85522 |
| ChEBI | CHEBI:173329 |
| EC No. | 240-683-4 |
| DTXSID | DTXSID20168090 |
Chemical & Physical Properties
| XLogP | 0.8 |
|---|---|
| Topological polar surface area | 51.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
| Formal charge | 0 |
| Complexity | 62 |
| Density | 1.105-1.115 (20 °C)1.11 g/mL at 25 °C (lit.) |
| Solubility | Soluble in non-polar solventsinsoluble in waterSoluble (in ethanol) |
| Boiling point | 49.00 to 51.00 °C. @ 12.00 mm Hg144-145 °C49-51 °C/12 mmHg (lit.) |
| Refractive index | 1.464-1.466n20/D 1.4650(lit.) |
| Physical Description | Clear, colourless liquidFruity, pungent aroma |
| Kovats Retention Index | 9258559188898949049291412138614021395141413521393 |
| FEMA | 4003 | METHYL (METHYLTHIO)ACETATE |
| FLAVIS Number | 12.146 | Methyl (methylthio)acetate |
| Flash point | 140 °F |
| Storage conditions | 2-8°C |
| Physical state | clear liquid |
| Color | Colorless to Almost colorless |
| Specific gravity | 1.110 |
| Odor | at 0.10 % in dipropylene glycol. sulfurous cooked potato roasted nut fruity tropical |
| Odor type | nutty |
| Biological source | synthetic |
| JECFA Number | 1691 |
| BRN | 1902431 |
| InChI | 1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 |
| InChIKey | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| SMILES | COC(=O)CSC |
| LogP (partition coefficient) | 0.82 |
| CAS DataBase Reference | 16630-66-3(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | METHYL (METHYLTHIO)ACETATE |
| FDA UNII | GN58C28ML9 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS02 |
| Signal word | Warning |
| GHS hazard statements | H226 |
| GHS precautionary statements | P210 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | F |
| Safety statements (S) | 24/25 |
| UN transport number | UN 3272 3/PG 3 |
| Water hazard class (WGK) | 3 |
| F | 8-13 |
| Hazard class | 3.2Flam. Liq. 3 |
| Packing group | III |
| Customs code | 29309090 |
| Storage class | 3 - Flammable liquids |
| REACH registrations | Active |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 52.9% (91 of 172) of all reports.WarningH226 (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. |
|---|---|
| Regulatory information | Chemical: Acetic acid, (methylthio)-, methyl esterCommission 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/23405Acetic acid, (methylthio)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (47.1%) |
| F | 8-13 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3272 3/PG 3 |
| Customs code | 29309090 |
| Signal word | Warning |
| GHS pictogram | GHS02 |
| Hazard symbols | F |
| Safety statements (S) |
Applications & Uses
Occurrence
Reportedly present in cantaloupe, honeydew, watermelon, papaya, pineapple, durian (Durio zibethinus) and kiwifruit
Uses
Methyl (methylthio)acetate may be used in chemical synthesis.
Uses
Methyl (Methylthio)acetate is a reagent used in the synthesis of lupeol derivatives as pro-inflammator cytokin inhibitors.
General Description
Methyl (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.