1-(oxan-4-yl)propan-2-ol

• ChemBase ID: 285304
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: O1CCC(CC(O)C)CC1
• Canonical SMILES: CC(CC1CCOCC1)O
• InChI: InChI=1S/C8H16O2/c1-7(9)6-8-2-4-10-5-3-8/h7-9H,2-6H2,1H3
• InChIKey: DIVIBFPECAKLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(oxan-4-yl)propan-2-ol
• Synonyms: 1-(oxan-4-yl)propan-2-ol

Database IDs

• MDL Number: MFCD16821008
• PubChem SID: 180670835
• PubChem CID: 56828815

CALCULATED PROPERTIES

• Acid pKa: 17.892637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6863997
• LogD (pH = 7.4): 0.68639976
• Log P: 0.68639976
• Molar Refractivity: 40.6516 cm^3
• Polarizability: 16.049152 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%