oxan-4-ylmethanol

• ChemBase ID: 34338
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1COCCC1CO
• Canonical SMILES: OCC1CCOCC1
• InChI: InChI=1S/C6H12O2/c7-5-6-1-3-8-4-2-6/h6-7H,1-5H2
• InChIKey: YSNVSVCWTBLLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-4-ylmethanol; (oxan-4-yl)methanol
• IUPAC Traditional name: oxan-4-ylmethanol
• Synonyms: Tetrahydro-2H-pyran-4-ylmethanol; (Tetrahydro-2H-pyran-4-yl)methanol; 4-(Hydroxymethyl)tetrahydro-2H-pyran 97%; oxan-4-ylmethanol; Tetrahydropyran-4-methanol

Database IDs

• CAS Number: 14774-37-9
• MDL Number: MFCD00457804
• PubChem SID: 160997645
• PubChem CID: 2773573

CALCULATED PROPERTIES

• Acid pKa: 15.463619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.096790224
• LogD (pH = 7.4): -0.096790224
• Log P: -0.096790224
• Molar Refractivity: 31.5548 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

• Boiling Point: 111-115°C/15mm
• Hydrophobicity(logP): -0.513

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%