3-methyloctan-4-ol

• ChemBase ID: 112373
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(O)C(C)CC
• Canonical SMILES: CCCCC(C(CC)C)O
• InChI: InChI=1S/C9H20O/c1-4-6-7-9(10)8(3)5-2/h8-10H,4-7H2,1-3H3
• InChIKey: MJOKZMZDONULOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloctan-4-ol
• IUPAC Traditional name: 3-methyloctan-4-ol
• Synonyms: 3-METHYL-4-OCTANOL

Database IDs

• CAS Number: 26533-35-7
• PubChem SID: 162097239
• PubChem CID: 4196141

CALCULATED PROPERTIES

• Acid pKa: 19.103083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9985294
• LogD (pH = 7.4): 2.9985294
• Log P: 2.9985294
• Molar Refractivity: 44.7513 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223643

MP Biomedicals Rare Chemical collection