4-methyl-4-(methylsulfanyl)pentan-2-one

• ChemBase ID: 149751
• Molecular Formular: C7H14OS
• Molecular Mass: 146.25046
• Monoisotopic Mass: 146.07653607
• SMILES: CC(=O)CC(C)(C)SC
• Canonical SMILES: CSC(CC(=O)C)(C)C
• InChI: InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
• InChIKey: DHANVOSHQILVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(methylsulfanyl)pentan-2-one
• IUPAC Traditional name: 4-methyl-4-(methylsulfanyl)pentan-2-one
• Synonyms: 4-Methylthio-4-methyl-2-pentanone; 4-Methyl-4-(methylmercapto)pentan-2-one; 4-Methyl-4-methylthio-2-pentanone; 4-甲硫基-4-甲基-2-戊酮; 4-甲基-4-(甲硫基)戊烷-2-酮

Database IDs

• CAS Number: 23550-40-5
• EC Number: 245-727-6
• MDL Number: MFCD00049253
• PubChem SID: 162243913; 24901675
• PubChem CID: 4682590
• FEMA ID: 3376
• Council of Europe Number: 11551
• Flavis Number: 12.058

CALCULATED PROPERTIES

• Acid pKa: 19.459309
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6540189
• LogD (pH = 7.4): 1.6540189
• Log P: 1.6540189
• Molar Refractivity: 42.4314 cm^3
• Polarizability: 16.756727 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C/15 mmHg(lit.); 80-82°C/10mm
• Flash Point: >113 °C; >235.4 °F; 72°C(162°F)
• Density: 0.964 g/mL at 25 °C(lit.); 0.965
• Refractive Index: 1.472; n20/D 1.472(lit.)
• Organoleptic: fruity

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Halal; Kosher
• Linear Formula: CH3SC(CH3)2CH2COCH3

DETAILS

Sigma Aldrich - W337609

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