1-(oxan-4-yl)ethan-1-ol

• ChemBase ID: 236921
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: O1CCC(C(O)C)CC1
• Canonical SMILES: CC(C1CCOCC1)O
• InChI: InChI=1S/C7H14O2/c1-6(8)7-2-4-9-5-3-7/h6-8H,2-5H2,1H3
• InChIKey: HNSFAXPMNOFMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(oxan-4-yl)ethanol
• Synonyms: 1-(oxan-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17015952
• PubChem SID: 164292831
• PubChem CID: 12411803

CALCULATED PROPERTIES

• Acid pKa: 15.261833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3197848
• LogD (pH = 7.4): 0.3197848
• Log P: 0.3197848
• Molar Refractivity: 35.9736 cm^3
• Polarizability: 14.211557 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%