4-(methylsulfanyl)butan-2-one

• ChemBase ID: 150016
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CC(=O)CCSC
• Canonical SMILES: CSCCC(=O)C
• InChI: InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
• InChIKey: DRGHCRKOWMAZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butan-2-one
• IUPAC Traditional name: 4-(methylsulfanyl)butan-2-one
• Synonyms: 4-(Methylmercapto)-2-butanone; 4-Methylthio-2-butanone; 4-甲硫基-2-丁酮

Database IDs

• CAS Number: 34047-39-7
• EC Number: 251-810-8
• MDL Number: MFCD00040029
• PubChem SID: 162244178; 24901674
• PubChem CID: 61922
• FEMA ID: 3375
• Council of Europe Number: 11688
• Flavis Number: 12.057

CALCULATED PROPERTIES

• Acid pKa: 19.225922
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1644231
• LogD (pH = 7.4): 1.1644231
• Log P: 1.1644231
• Molar Refractivity: 33.276 cm^3
• Polarizability: 13.071094 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107 °C/55 mmHg(lit.); 105-107°C/55mm
• Flash Point: 161.6 °F; 70°C(158°F); 72 °C
• Density: 1.003; 1.003 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; n20/D 1.473(lit.)
• Organoleptic: fruity; sweet

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: ≥97%; 98%
• Grade: Kosher
• Linear Formula: CH3SCH2CH2COCH3

DETAILS

Sigma Aldrich - W337501

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