3-methylhex-1-yn-3-ol

• ChemBase ID: 110100
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CCCC(C)(O)C#C
• Canonical SMILES: CC(C#C)(CCC)O
• InChI: InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h2,8H,4,6H2,1,3H3
• InChIKey: DTGUZRPEDLHAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhex-1-yn-3-ol
• IUPAC Traditional name: 3-methylhex-1-yn-3-ol
• Synonyms: 3-METHYL-1-HEXYN-3-OL

Database IDs

• CAS Number: 4339-05-3
• PubChem SID: 162095564
• PubChem CID: 20347

CALCULATED PROPERTIES

• Acid pKa: 15.986506
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3737488
• LogD (pH = 7.4): 1.3737488
• Log P: 1.3737488
• Molar Refractivity: 34.0235 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true