hept-6-yn-1-ol

• ChemBase ID: 68153
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(CCCCC#C)O
• Canonical SMILES: OCCCCCC#C
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h1,8H,3-7H2
• InChIKey: BVRCLEXKQNWTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-yn-1-ol
• IUPAC Traditional name: hept-6-yn-1-ol
• Synonyms: hept-6-yn-1-ol; 6-Heptyn-1-ol

Database IDs

• CAS Number: 63478-76-2
• MDL Number: MFCD00049198
• PubChem SID: 162033885
• PubChem CID: 11007849

CALCULATED PROPERTIES

• Acid pKa: 16.843924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3318732
• LogD (pH = 7.4): 1.3318732
• Log P: 1.3318732
• Molar Refractivity: 34.3995 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%