methyl 3-(methylsulfanyl)propanoate

• ChemBase ID: 148387
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: COC(=O)CCSC
• Canonical SMILES: CSCCC(=O)OC
• InChI: InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
• InChIKey: DMMJVMYCBULSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methylsulfanyl)propanoate
• IUPAC Traditional name: methyl 3-(methylsulfanyl)propanoate
• Synonyms: 3-(Methylthio)propionic acid methyl ester; Methyl 3-(methylmercapto)propionate; Methyl 3-(methylthio)propionate; 3-(硫代甲基)丙酸甲酯; 3-(硫代甲基)丙酸甲酯; 3-甲硫基丙酸甲酯

Database IDs

• CAS Number: 13532-18-8
• EC Number: 236-883-6
• MDL Number: MFCD00008565
• Beilstein Number: 1745077
• PubChem SID: 162242563; 24901286; 24846608
• PubChem CID: 61641
• FEMA ID: 2720
• Council of Europe Number: 428
• Flavis Number: 12.002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9806916
• LogD (pH = 7.4): 0.9806916
• Log P: 0.9806916
• Molar Refractivity: 34.494 cm^3
• Polarizability: 13.784057 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73°C/11mm; 74-75 °C/13 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C; 72°C(161°F)
• Density: 1.074; 1.077 g/mL at 25 °C(lit.)
• Refractive Index: 1.4650; n20/D 1.465; n20/D 1.465(lit.)
• Organoleptic: fruity; sulfurous

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• 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)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3SCH2CH2COOCH3

DETAILS

Sigma Aldrich - W272000

Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 103373

Packaging
25 g in glass bottle