3-(methylsulfanyl)butan-2-one

• ChemBase ID: 135546
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: CC(C(=O)C)SC
• Canonical SMILES: CSC(C(=O)C)C
• InChI: InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
• InChIKey: HFVLNCDRAMUMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)butan-2-one
• IUPAC Traditional name: 3-(methylsulfanyl)butan-2-one
• Synonyms: 3-Methylmercapto-2-butanone; 3-Methylthio-2-butanone; 3-甲硫基-2-丁酮

Database IDs

• CAS Number: 53475-15-3
• EC Number: 258-576-6
• MDL Number: MFCD00008761
• Beilstein Number: 1741693
• PubChem SID: 24901985; 162229820
• PubChem CID: 103788
• FEMA ID: 4181
• Flavis Number: 12.285

CALCULATED PROPERTIES

• Acid pKa: 18.76951
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2886187
• LogD (pH = 7.4): 1.2886187
• Log P: 1.2886187
• Molar Refractivity: 33.1689 cm^3
• Polarizability: 13.07443 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-54 °C/20 mmHg(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3CH(SCH3)COCH3