4,6-dimethylheptan-2-ol

• ChemBase ID: 248990
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: C(CC(O)C)(CC(C)C)C
• Canonical SMILES: CC(CC(CC(O)C)C)C
• InChI: InChI=1S/C9H20O/c1-7(2)5-8(3)6-9(4)10/h7-10H,5-6H2,1-4H3
• InChIKey: YYUGBYFBCFRGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylheptan-2-ol
• IUPAC Traditional name: 4,6-dimethylheptan-2-ol
• Synonyms: 4,6-dimethylheptan-2-ol

Database IDs

• MDL Number: MFCD18969562
• PubChem SID: 164304900
• PubChem CID: 521311

CALCULATED PROPERTIES

• Acid pKa: 17.932943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6850724
• LogD (pH = 7.4): 2.6850724
• Log P: 2.6850724
• Molar Refractivity: 44.8529 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%