(2-methylfuran-3-yl)methanol

• ChemBase ID: 81295
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: o1ccc(c1C)CO
• Canonical SMILES: Cc1occc1CO
• InChI: InChI=1S/C6H8O2/c1-5-6(4-7)2-3-8-5/h2-3,7H,4H2,1H3
• InChIKey: FTYOGLDPNBZSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylfuran-3-yl)methanol
• IUPAC Traditional name: (2-methylfuran-3-yl)methanol
• Synonyms: (2-methyl-3-furyl)methanol; (2-methylfuran-3-yl)methanol; (2-Methylfur-3-yl)methanol; 3-(Hydroxymethyl)-2-methylfuran

Database IDs

• CAS Number: 5554-99-4
• MDL Number: MFCD00052572
• PubChem SID: 162068414
• PubChem CID: 2777165

CALCULATED PROPERTIES

• Acid pKa: 14.45923
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5457029
• LogD (pH = 7.4): 0.5457029
• Log P: 0.5457029
• Molar Refractivity: 30.537 cm^3
• Polarizability: 11.429448 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/11mm
• Hydrophobicity(logP): 0.729

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 97%