oxan-3-ylmethanol

• ChemBase ID: 19351
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O1CC(CO)CCC1
• Canonical SMILES: OCC1CCCOC1
• InChI: InChI=1S/C6H12O2/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2
• InChIKey: VFTQJKSRDCKVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-ylmethanol; (oxan-3-yl)methanol
• IUPAC Traditional name: oxan-3-ylmethanol
• Synonyms: (Tetrahydro-pyran-3-yl)-methanol; tetrahydro-2H-pyran-3-ylmethanol; oxan-3-ylmethanol; (Tetrahydropyran-3-yl)Methanol

Database IDs

• CAS Number: 14774-36-8
• MDL Number: MFCD08235011
• PubChem SID: 160982658
• PubChem CID: 85769

CALCULATED PROPERTIES

• Acid pKa: 15.398803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.055233497
• LogD (pH = 7.4): -0.0552335
• Log P: -0.055233497
• Molar Refractivity: 31.456 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): -0.513

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%