[4-(hydroxymethyl)furan-3-yl]methanol

• ChemBase ID: 136471
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: c1c(c(co1)CO)CO
• Canonical SMILES: OCc1cocc1CO
• InChI: InChI=1S/C6H8O3/c7-1-5-3-9-4-6(5)2-8/h3-4,7-8H,1-2H2
• InChIKey: RNKXUVJWMOMTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)furan-3-yl]methanol
• IUPAC Traditional name: [4-(hydroxymethyl)furan-3-yl]methanol
• Synonyms: Furan-3,4-dimethanol; 3,4-Bis(hydroxymethyl)furan

Database IDs

• CAS Number: 14496-24-3
• MDL Number: MFCD00044246
• PubChem SID: 162230741
• PubChem CID: 84477

CALCULATED PROPERTIES

• Acid pKa: 13.999264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4212082
• LogD (pH = 7.4): -0.42120832
• Log P: -0.4212082
• Molar Refractivity: 32.2032 cm^3
• Polarizability: 12.167081 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.248 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H8O3

DETAILS

Sigma Aldrich - 738247

Packaging
1, 5 g in glass bottle