6-methylheptan-2-one

• ChemBase ID: 272041
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: O=C(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(=O)C)C
• InChI: InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
• InChIKey: DPLGXGDPPMLJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptan-2-one
• IUPAC Traditional name: 2-heptanone, 6-methyl-
• Synonyms: 6-methylheptan-2-one

Database IDs

• MDL Number: MFCD00026527
• PubChem SID: 164327951
• PubChem CID: 13572

CALCULATED PROPERTIES

• Acid pKa: 19.643328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4275408
• LogD (pH = 7.4): 2.4275408
• Log P: 2.4275408
• Molar Refractivity: 39.1733 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%