[1-(hydroxymethyl)cyclobutyl]methanol

• ChemBase ID: 65389
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1C(CC1)(CO)CO
• Canonical SMILES: OCC1(CO)CCC1
• InChI: InChI=1S/C6H12O2/c7-4-6(5-8)2-1-3-6/h7-8H,1-5H2
• InChIKey: AEBIBBWVNCPTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)cyclobutyl]methanol
• IUPAC Traditional name: [1-(hydroxymethyl)cyclobutyl]methanol
• Synonyms: 1,1-Cyclobutanedimethanol

Database IDs

• CAS Number: 4415-73-0
• MDL Number: MFCD00463706
• PubChem SID: 162031128
• PubChem CID: 4498243

CALCULATED PROPERTIES

• Acid pKa: 14.739234
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19620144
• LogD (pH = 7.4): -0.19620146
• Log P: -0.19620144
• Molar Refractivity: 30.9771 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%