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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
Identifikatoren & physikalische Daten
| CAS No. | 16630-66-3 |
|---|---|
| Summenformel | C4H8O2S |
| Durchschnittliche Molmasse | 120,17 g/mol |
| Monoisotopische Masse | 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 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 62 |
| Dichte | 1.105-1.115 (20 °C)1.11 g/mL at 25 °C (lit.) |
| Löslichkeit | Soluble in non-polar solventsinsoluble in waterSoluble (in ethanol) |
| Siedepunkt | 49.00 to 51.00 °C. @ 12.00 mm Hg144-145 °C49-51 °C/12 mmHg (lit.) |
| Brechungsindex | 1.464-1.466n20/D 1.4650(lit.) |
| Physical Description | Clear, colourless liquidFruity, pungent aroma |
| Kovats Retention Index | 9258559188898949049291412138614021395141413521393 |
| FEMA | 4003 | METHYL (METHYLTHIO)ACETATE |
| Flammpunkt | 140 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Wichte | 1.110 |
| Geruch | at 0.10 % in dipropylene glycol. sulfurous cooked potato roasted nut fruity tropical |
| Geruchsart | nutty |
| Biologische Quelle | 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 (Verteilungskoeffizient) | 0.82 |
| CAS Datenbank | 16630-66-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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. |
|---|---|
| Regulatorische Informationen | 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 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29309090 |
| Gefahrensymbole | F |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reportedly present in cantaloupe, honeydew, watermelon, papaya, pineapple, durian (Durio zibethinus) and kiwifruit
Verwenden
Methyl (methylthio)acetate may be used in chemical synthesis.