4-methylhexan-3-ol

• ChemBase ID: 110543
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCC(C)C(O)CC
• Canonical SMILES: CCC(C(CC)C)O
• InChI: InChI=1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3
• InChIKey: NZPGYIBESMMUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhexan-3-ol
• IUPAC Traditional name: 4-methylhexan-3-ol
• Synonyms: 3-METHYL-4-HEXANOL

Database IDs

• CAS Number: 615-29-2
• PubChem SID: 162095966
• PubChem CID: 11991

CALCULATED PROPERTIES

• Acid pKa: 18.904137
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1093922
• LogD (pH = 7.4): 2.1093922
• Log P: 2.1093922
• Molar Refractivity: 35.5493 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215487

MP Biomedicals Rare Chemical collection