3-methyloxan-3-ol

• ChemBase ID: 237806
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1(O)(COCCC1)C
• Canonical SMILES: CC1(O)CCCOC1
• InChI: InChI=1S/C6H12O2/c1-6(7)3-2-4-8-5-6/h7H,2-5H2,1H3
• InChIKey: JUQXHRNZEMUHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxan-3-ol
• IUPAC Traditional name: 3-methyloxan-3-ol
• Synonyms: 3-methyloxan-3-ol

Database IDs

• MDL Number: MFCD19670493
• PubChem SID: 164293716
• PubChem CID: 12253800

CALCULATED PROPERTIES

• Acid pKa: 14.284053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18058863
• LogD (pH = 7.4): 0.18058857
• Log P: 0.18058863
• Molar Refractivity: 31.1542 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%