ethyl 3-(methylsulfanyl)propanoate

• ChemBase ID: 151514
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: CCOC(=O)CCSC
• Canonical SMILES: CSCCC(=O)OCC
• InChI: InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
• InChIKey: YSNWHRKJEKWJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(methylsulfanyl)propanoate
• IUPAC Traditional name: ethyl 3-(methylsulfanyl)propanoate
• Synonyms: 3-(Methylthio)propionic acid ethyl ester; Ethyl 3-(methylmercapto)propionate; Ethyl 3-(methylthio)propionate; 3-(甲基硫代)丙酸乙酯; 3-(甲硫基)丙酸乙酯

Database IDs

• CAS Number: 13327-56-5
• EC Number: 236-370-7
• MDL Number: MFCD00039900
• Beilstein Number: 1748688
• PubChem SID: 24901653; 162245667
• PubChem CID: 61592
• FEMA ID: 3343
• Council of Europe Number: 11476
• Flavis Number: 12.053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3374996
• LogD (pH = 7.4): 1.3374996
• Log P: 1.3374996
• Molar Refractivity: 39.2426 cm^3
• Polarizability: 15.617813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197 °C(lit.); 197°C
• Flash Point: 177.8 °F; 79°C(174°F); 81 °C
• Density: 1.030; 1.032 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; n20/D 1.46(lit.)
• Organoleptic: citrus; pineapple

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, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 98%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3SCH2CH2CO2C2H5

DETAILS

Sigma Aldrich - W334308

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