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Methylmercaptoacetat
Methyl 2-mercaptoacetate · MTG · THIOGLYCOLIC ACID METHYL ESTER · METHYL MERCAPTOACETATE · Methyl sulfanylacetate · METG · methyl2-mercaptoacetate · MERCAPTOACETIC ACID METHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 2365-48-2 |
|---|---|
| Summenformel | C3H6O2S |
| Durchschnittliche Molmasse | 106,15 g/mol |
| Monoisotopische Masse | 106,00885043 g/mol |
| SMILES | COC(=O)CS |
| InChIKey | MKIJJIMOAABWGF-UHFFFAOYSA-N |
| PubChem CID | 16907 |
| ChEMBL | CHEMBL1341329 |
| EC No. | 219-121-7 |
| DTXSID | DTXSID0033673 |
| Lokaler Name | Methylmercaptoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 52,8 |
| Stoffklassen | Other Classes -> Thioglycolates |
| Kosmetika | Cosmetic ingredients (Methyl Thioglycolate) -> CIR (Cosmetic Ingredient Review)Hair waving or straightening |
| SpringerMaterials Properties | Schoenflies notation |
| Siedepunkt | 148 °C42-43 °C/10 mmHg (lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of sulfoxides. |
| Physical Description | Colorless liquid with a stench[MSDSonline] |
| Dissociation Constants | pKa= 8.08 @ 25 °C |
| Schmelzpunkt | -24 °C |
| Dichte | 1.187 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.466(lit.) |
| Flammpunkt | 86 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 40g/l40 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 8.04±0.10(Predicted) |
| Farbe | Clear colorless |
| Geruch | Strong, unpleasant, garlic-like |
| BRN | 506259 |
| Henry-Konstante | 1.6×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR WAVING OR STRAIGHTENING |
| InChI | 1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3 |
| InChIKey | MKIJJIMOAABWGF-UHFFFAOYSA-N |
| SMILES | COC(=O)CS |
| CAS Datenbank | 2365-48-2(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, mercapto-, methyl ester(2365-48-2) |
| EPA chemische Informationen | Acetic acid, mercapto-, methyl ester (2365-48-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (72.2%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 90 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, mercapto-, methyl esterStatus: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18423Methyl thioglycolate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Acetic acid, mercapto-, methyl ester: Human health tier II assessment |
| Gefahrenübersicht | Causes somnolence and tremor in lethal-dose studies of rats[RTECS] An irritantToxic if swallowedMay be harmful by inhalation or skin absorption[MSDSonline] |
| Hazard Classes and Categories | Flam. Liq. 3 (72.2%)Specific target organ toxicity (repeated exposure) - category 2 |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 6.4(SRC), determined from a structure estimation method(2), indicates that methyl thioglycolate is expected to have very high mobility in soil(SRC). Volatilization of the undissociated form of methyl thioglycolate from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 6.22X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, a pKa of 8.08(5) indicates methyl thioglycolate will exist mostly in the ionized form at pH values above 8 and therefore at these pHs, volatilization from moist surfaces is not expected to be an important fate process. The potential for volatilization of methyl thioglycolate from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 7.5 mm Hg(SRC), determined from a fragment constant method(4). |
Anwendungen & Verwendung
Verwenden
Methyl Thioglycolate is an derivative of Thioglycolic Acid (T350760), an organic compound containing both a thiol and a carboxylic acid functional groups. Thioglycolic Acid and its derivatives are oft en used in organic synthesis as a nucleophile in thioglycolysis reactions and is also used as a S transfer agent for sulfonyl chloride synthesis. Methyl Thioglycolate have been studied for the its inf luence on neocarzinostatin activation and expression of DNA damage.