hexane-2,4-dione

• ChemBase ID: 270929
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(C(=O)C)C(=O)CC
• Canonical SMILES: CCC(=O)CC(=O)C
• InChI: InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3
• InChIKey: NDOGLIPWGGRQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-2,4-dione
• IUPAC Traditional name: 2,4-hexanedione
• Synonyms: hexane-2,4-dione

Database IDs

• CAS Number: 3002-24-2
• MDL Number: MFCD00009318; MFCD11113169
• PubChem SID: 164326839
• PubChem CID: 76355

CALCULATED PROPERTIES

• Acid pKa: 8.410691
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0281368
• LogD (pH = 7.4): 0.98826575
• Log P: 1.0286696
• Molar Refractivity: 30.7169 cm^3
• Polarizability: 11.939923 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.068; 0.621

Product Information

• Purity: 90+%; 95%