2,4-dimethylhexan-3-one

• ChemBase ID: 112636
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC(C)C(=O)C(C)C
• Canonical SMILES: CCC(C(=O)C(C)C)C
• InChI: InChI=1S/C8H16O/c1-5-7(4)8(9)6(2)3/h6-7H,5H2,1-4H3
• InChIKey: PZAPVPGZDHJUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylhexan-3-one
• IUPAC Traditional name: 2,4-dimethylhexan-3-one
• Synonyms: 2,4-DIMETHYL HEXANONE-3

Database IDs

• CAS Number: 18641-70-8
• PubChem SID: 162097517
• PubChem CID: 86770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0378928
• LogD (pH = 7.4): 3.0378928
• Log P: 3.0378928
• Molar Refractivity: 39.1986 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225083

MP Biomedicals Rare Chemical collection