4-methyl-4-sulfanylpentan-2-one

• ChemBase ID: 296711
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: CC(=O)CC(C)(C)S
• Canonical SMILES: CC(=O)CC(S)(C)C
• InChI: InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• InChIKey: QRNZMFDCKKEPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-sulfanylpentan-2-one
• IUPAC Traditional name: 4-methyl-4-sulfanylpentan-2-one
• Synonyms: 4-Mercapto-4-methyl-2-pentanone; 4-巯基-4-甲基-2-戊酮

Database IDs

• CAS Number: 19872-52-7
• EC Number: 243-386-8
• MDL Number: MFCD00085208
• PubChem SID: 180682242
• PubChem CID: 88290

CALCULATED PROPERTIES

• Acid pKa: 9.924466
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2669945
• LogD (pH = 7.4): 1.2658068
• Log P: 1.2670096
• Molar Refractivity: 37.7804 cm^3
• Polarizability: 14.909887 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174°C
• Flash Point: 54°C(129°F)
• Density: 0.961
• Refractive Index: 1.4600

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3336
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37
• Safety Statements: 23-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338

Product Information

• Purity: 98%