1-(furan-3-yl)ethan-1-ol

• ChemBase ID: 42600
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: c1(cocc1)C(O)C
• Canonical SMILES: CC(c1cocc1)O
• InChI: InChI=1S/C6H8O2/c1-5(7)6-2-3-8-4-6/h2-5,7H,1H3
• InChIKey: JFYCKQFLCOKZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(furan-3-yl)ethanol
• Synonyms: 1-(3-Furyl)-1-ethanol

Database IDs

• CAS Number: 13129-26-5
• MDL Number: MFCD02082436
• PubChem SID: 162047363
• PubChem CID: 3849989

CALCULATED PROPERTIES

• Acid pKa: 14.312733
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7627166
• LogD (pH = 7.4): 0.76271653
• Log P: 0.7627166
• Molar Refractivity: 29.8061 cm^3
• Polarizability: 11.502026 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42 - 43 °C @ 0.7 mBar; 42-43°C/0.7mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%