1,4-dioxan-2-ylmethanol

• ChemBase ID: 270487
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O1C(COCC1)CO
• Canonical SMILES: OCC1COCCO1
• InChI: InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2
• InChIKey: CMEPUAROFJSGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxan-2-ylmethanol
• IUPAC Traditional name: 1,4-dioxan-2-ylmethanol
• Synonyms: 1,4-dioxan-2-ylmethanol

Database IDs

• CAS Number: 29908-11-0
• MDL Number: MFCD08669844
• PubChem SID: 164326397
• PubChem CID: 12655091

CALCULATED PROPERTIES

• Acid pKa: 14.602924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72428596
• LogD (pH = 7.4): -0.72428596
• Log P: -0.72428596
• Molar Refractivity: 28.0495 cm^3
• Polarizability: 11.2896 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.082

Product Information

• Purity: 95%