(2-methyloxolan-2-yl)methanol

• ChemBase ID: 237631
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1(OCCC1)(CO)C
• Canonical SMILES: OCC1(C)CCCO1
• InChI: InChI=1S/C6H12O2/c1-6(5-7)3-2-4-8-6/h7H,2-5H2,1H3
• InChIKey: TWICKCMBBYBITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyloxolan-2-yl)methanol
• IUPAC Traditional name: (2-methyloxolan-2-yl)methanol
• Synonyms: (2-methyloxolan-2-yl)methanol

Database IDs

• MDL Number: MFCD22369982
• PubChem SID: 164293541
• PubChem CID: 12931501

CALCULATED PROPERTIES

• Acid pKa: 14.3757105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18058863
• LogD (pH = 7.4): 0.18058859
• Log P: 0.18058863
• Molar Refractivity: 31.1542 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): 0.357

Product Information

• Purity: 95%