(2,5-dimethylfuran-3-yl)methanol

• ChemBase ID: 60290
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: o1c(c(cc1C)CO)C
• Canonical SMILES: OCc1cc(oc1C)C
• InChI: InChI=1S/C7H10O2/c1-5-3-7(4-8)6(2)9-5/h3,8H,4H2,1-2H3
• InChIKey: YZKVNZQOYBRCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylfuran-3-yl)methanol
• IUPAC Traditional name: (2,5-dimethylfuran-3-yl)methanol
• Synonyms: (2,5-Dimethyl-3-furyl)methanol; (2,5-dimethylfuran-3-yl)methanol

Database IDs

• CAS Number: 1003-96-9
• MDL Number: MFCD11646256
• PubChem SID: 162026031
• PubChem CID: 10396847

CALCULATED PROPERTIES

• Acid pKa: 14.525938
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74526423
• LogD (pH = 7.4): 0.7452642
• Log P: 0.74526423
• Molar Refractivity: 35.6867 cm^3
• Polarizability: 13.188578 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.228

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%