3-methylhexan-2-one

• ChemBase ID: 112365
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCC(C)C(=O)C
• Canonical SMILES: CCCC(C(=O)C)C
• InChI: InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3
• InChIKey: GYWYASONLSQZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexan-2-one
• IUPAC Traditional name: 1-methylbutyl methyl ketone
• Synonyms: 3-METHYL-2-HEXANONE

Database IDs

• CAS Number: 2550-21-2
• PubChem SID: 162097405
• PubChem CID: 102846

CALCULATED PROPERTIES

• Molar Refractivity: 34.5982 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.513866
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2389393
• LogD (pH = 7.4): 2.2389393
• Log P: 2.2389393

PROPERTIES

Physical Property

• Boiling Point: 142°C
• Density: 0.828 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29