1-cyclobutylethan-1-ol

• ChemBase ID: 69248
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(C)(C1CCC1)O
• Canonical SMILES: CC(C1CCC1)O
• InChI: InChI=1S/C6H12O/c1-5(7)6-3-2-4-6/h5-7H,2-4H2,1H3
• InChIKey: PFGPCAYJUYSJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutylethan-1-ol
• IUPAC Traditional name: 1-cyclobutylethanol
• Synonyms: α-Methylcyclobutanemethanol; 1-Hydroxyethylcyclobutane; 1-Cyclobutylethanol; 1-cyclobutylethan-1-ol

Database IDs

• CAS Number: 7515-29-9
• MDL Number: MFCD00061039
• PubChem SID: 162034976
• PubChem CID: 142262

CALCULATED PROPERTIES

• Acid pKa: 18.183752
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1231439
• LogD (pH = 7.4): 1.1231439
• Log P: 1.1231439
• Molar Refractivity: 29.2231 cm^3
• Polarizability: 11.669966 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%