2,4-dimethylhexan-3-ol

• ChemBase ID: 109581
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(C)C(O)C(C)C
• Canonical SMILES: CCC(C(C(C)C)O)C
• InChI: InChI=1S/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3
• InChIKey: UCRQJBCLZKHOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylhexan-3-ol
• IUPAC Traditional name: 2,4-dimethylhexan-3-ol
• Synonyms: 2,4-DIMETHYL-3-HEXANOL

Database IDs

• CAS Number: 13432-25-2
• EC Number: 236-554-7
• PubChem SID: 162095269
• PubChem CID: 98257

CALCULATED PROPERTIES

• Acid pKa: 19.472067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.474365
• LogD (pH = 7.4): 2.474365
• Log P: 2.474365
• Molar Refractivity: 40.0209 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211656

MP Biomedicals Rare Chemical collection