3-methylhex-5-yn-3-ol

• ChemBase ID: 286479
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(#C)CC(O)(CC)C
• Canonical SMILES: CC(CC)(CC#C)O
• InChI: InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h1,8H,5-6H2,2-3H3
• InChIKey: DQZBGZSZYNWHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-5-yn-3-ol
• IUPAC Traditional name: 3-methylhex-5-yn-3-ol
• Synonyms: 3-methylhex-5-yn-3-ol

Database IDs

• MDL Number: MFCD18296123
• PubChem SID: 180672010
• PubChem CID: 10920474

CALCULATED PROPERTIES

• Acid pKa: 18.570465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2178413
• LogD (pH = 7.4): 1.2178413
• Log P: 1.2178413
• Molar Refractivity: 34.1775 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%