1-(prop-1-yn-1-yl)cyclohexan-1-ol

• ChemBase ID: 295779
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC#CC1(CCCCC1)O
• Canonical SMILES: CC#CC1(O)CCCCC1
• InChI: InChI=1S/C9H14O/c1-2-6-9(10)7-4-3-5-8-9/h10H,3-5,7-8H2,1H3
• InChIKey: UTISCLIDFORRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-1-yn-1-yl)cyclohexan-1-ol
• IUPAC Traditional name: 1-(prop-1-yn-1-yl)cyclohexan-1-ol
• Synonyms: 1-(1-Propynyl)cyclohexanol; 1-(1-丙炔基)环己醇

Database IDs

• CAS Number: 697-37-0
• MDL Number: MFCD00078311
• Beilstein Number: 1856828
• PubChem SID: 180681310
• PubChem CID: 230341

CALCULATED PROPERTIES

• Acid pKa: 16.540167
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2689753
• LogD (pH = 7.4): 2.2689753
• Log P: 2.2689753
• Molar Refractivity: 42.2461 cm^3
• Polarizability: 16.100006 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C
• Boiling Point: 91-92°C/10mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%