2,4-dimethylheptan-4-ol

• ChemBase ID: 110595
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCC(C)(O)CC(C)C
• Canonical SMILES: CCCC(CC(C)C)(O)C
• InChI: InChI=1S/C9H20O/c1-5-6-9(4,10)7-8(2)3/h8,10H,5-7H2,1-4H3
• InChIKey: QKRRAXACNUNGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylheptan-4-ol
• IUPAC Traditional name: 4-heptanol, 2,4-dimethyl-
• Synonyms: 2,4-DIMETHYL-4-HEPTANOL

Database IDs

• CAS Number: 19549-77-0
• PubChem SID: 162096461
• PubChem CID: 29654

CALCULATED PROPERTIES

• Acid pKa: 19.671131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7565837
• LogD (pH = 7.4): 2.7565837
• Log P: 2.7565837
• Molar Refractivity: 44.8655 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215642

MP Biomedicals Rare Chemical collection