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

• ChemBase ID: 77514
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: O1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCOCC1
• InChI: InChI=1S/C7H14O2/c8-4-1-7-2-5-9-6-3-7/h7-8H,1-6H2
• InChIKey: XZXZZACRGBBWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(oxan-4-yl)ethanol
• Synonyms: 2-(Tetrahydro-2H-pyran-4-yl)ethan-1-ol; 4-(2-Hydroxyethyl)oxane; 4-(2-Hydroxyethyl)tetrahydro-2H-pyran 97%; 2-tetrahydropyran-4-ylethanol; 2-(Tetrahydro-2H-pyran-4-yl)ethanol

Database IDs

• CAS Number: 4677-18-3
• MDL Number: MFCD00129068
• PubChem SID: 162042386
• PubChem CID: 17750944

CALCULATED PROPERTIES

• Acid pKa: 17.086525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26982468
• LogD (pH = 7.4): 0.2698247
• Log P: 0.2698247
• Molar Refractivity: 36.2328 cm^3
• Polarizability: 14.211557 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/14mm

Safety Information

• Storage Warning: Flammable/Harmful/Irritant

Product Information

• Purity: 95+%; 97%