methyl 4-(methylsulfanyl)butanoate

• ChemBase ID: 302219
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: COC(=O)CCCSC
• Canonical SMILES: CSCCCC(=O)OC
• InChI: InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3
• InChIKey: HQDLZISNHUMXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)butanoate
• Synonyms: 4-(Methylthio)butyric acid methyl ester; Methyl 4-(methylthio)butyrate; 4-(甲硫代)丁酸甲酯

Database IDs

• CAS Number: 53053-51-3
• EC Number: 258-328-7
• MDL Number: MFCD00009849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2693528
• LogD (pH = 7.4): 1.2693528
• Log P: 1.2693528
• Molar Refractivity: 39.249 cm^3
• Polarizability: 15.617649 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/40mm
• Flash Point: 72°C(161°F)
• Density: 1.036
• Refractive Index: 1.4660

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 96%