2-cyclopropylbut-3-yn-2-ol

• ChemBase ID: 59417
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: C1(C(C#C)(O)C)CC1
• Canonical SMILES: C#CC(C1CC1)(O)C
• InChI: InChI=1S/C7H10O/c1-3-7(2,8)6-4-5-6/h1,6,8H,4-5H2,2H3
• InChIKey: TXBLNDNWPNEHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylbut-3-yn-2-ol
• IUPAC Traditional name: 2-cyclopropylbut-3-yn-2-ol
• Synonyms: 2-Cyclopropylbut-3-yn-2-ol

Database IDs

• MDL Number: MFCD01656725
• PubChem SID: 162064180
• PubChem CID: 199539

CALCULATED PROPERTIES

• Acid pKa: 16.11025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.830427
• LogD (pH = 7.4): 0.830427
• Log P: 0.830427
• Molar Refractivity: 32.0919 cm^3
• Polarizability: 12.414221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false