5,6-dihydro-1,4-dioxin-2-ylmethanol

• ChemBase ID: 270424
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1(=COCCO1)CO
• Canonical SMILES: OCC1=COCCO1
• InChI: InChI=1S/C5H8O3/c6-3-5-4-7-1-2-8-5/h4,6H,1-3H2
• InChIKey: LYCWDISLPDYFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxin-2-ylmethanol
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxin-2-ylmethanol
• Synonyms: 5,6-dihydro-1,4-dioxin-2-ylmethanol

Database IDs

• MDL Number: MFCD17480388
• PubChem SID: 164326334
• PubChem CID: 50990670

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.99445677
• LogD (pH = 7.4): -0.9944568
• Log P: -0.99445677
• Molar Refractivity: 28.8274 cm^3
• Polarizability: 11.037832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.336529
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.843

Product Information

• Purity: 95%