(3-methyloxolan-3-yl)methanol

• ChemBase ID: 246374
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1(COCC1)(CO)C
• Canonical SMILES: OCC1(C)COCC1
• InChI: InChI=1S/C6H12O2/c1-6(4-7)2-3-8-5-6/h7H,2-5H2,1H3
• InChIKey: PEUKZUNHDBBJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyloxolan-3-yl)methanol
• IUPAC Traditional name: (3-methyloxolan-3-yl)methanol
• Synonyms: (3-methyloxolan-3-yl)methanol

Database IDs

• MDL Number: MFCD21672364
• PubChem SID: 164302284
• PubChem CID: 13306877

CALCULATED PROPERTIES

• Acid pKa: 15.044316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0074505787
• LogD (pH = 7.4): -0.0074505885
• Log P: -0.0074505787
• Molar Refractivity: 31.1979 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.423

Product Information

• Purity: 95%