methyl 2-(methylsulfanyl)acetate

• ChemBase ID: 92674
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: S(CC(=O)OC)C
• Canonical SMILES: CSCC(=O)OC
• InChI: InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
• InChIKey: HZYCAKGEXXKCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)acetate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)acetate
• Synonyms: methyl 2-(methylsulfanyl)acetate; Methyl (methylmercapto)acetate; Methyl S-methylthioglycolate; Methyl (methylthio)acetate; Methyl (methylthio)acetate; Methyl S-methylthioglycolate; (甲硫基)乙酸甲酯; (甲硫基)醋酸甲酯; 甲基硫代乙酸甲酯

Database IDs

• CAS Number: 16630-66-3
• EC Number: 240-683-4
• MDL Number: MFCD00039809
• Beilstein Number: 1902431
• PubChem SID: 24885911; 24862079; 24901968; 162079372
• PubChem CID: 85522
• FEMA ID: 4003
• Flavis Number: 12.146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.536123
• LogD (pH = 7.4): 0.536123
• Log P: 0.536123
• Molar Refractivity: 29.893 cm^3
• Polarizability: 11.956645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49-51 °C/12 mmHg(lit.); 49-51°C/12mm
• Flash Point: 136.4 °F; 140 °F; 58 °C; 60 °C; 60°C
• Density: 1.11; 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465; n20/D 1.4650(lit.)
• Hydrophobicity(logP): 0.518

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: CH3SCH2COOCH3

DETAILS

Sigma Aldrich - 359440

Packaging
10, 50 mL in glass bottle

Sigma Aldrich - W400300

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle

Sigma Aldrich - 69340

Caution
may discolor to yellow-green on storage