methyl 2-(methylsulfanyl)butanoate

• ChemBase ID: 136825
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: CCC(C(=O)OC)SC
• Canonical SMILES: CCC(C(=O)OC)SC
• InChI: InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3
• InChIKey: PBYSEUNXLXTEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)butanoate
• Synonyms: Methyl 2-(methylthio)butyrate; 2-(Methylthio)butyric acid methyl ester; Methyl 2-(methylmercapto)butyrate; 2-(甲基硫代)丁酸甲酯

Database IDs

• CAS Number: 51534-66-8
• MDL Number: MFCD00013393
• Beilstein Number: 1925141
• PubChem SID: 162231093
• PubChem CID: 560572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6274096
• LogD (pH = 7.4): 1.6274096
• Log P: 1.6274096
• Molar Refractivity: 38.9109 cm^3
• Polarizability: 15.621964 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C/35mm
• Flash Point: 147.2 °F; 64 °C; 64°C(147°F)
• Density: 1.028; 1.028 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; n20/D 1.461(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: 否
• 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)

Product Information

• Purity: 98%
• Linear Formula: C2H5CH(SCH3)CO2CH3