4,5-dimethylfuran-2-carbaldehyde

• ChemBase ID: 79276
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: o1c(c(cc1C=O)C)C
• Canonical SMILES: O=Cc1oc(c(c1)C)C
• InChI: InChI=1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
• InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylfuran-2-carbaldehyde
• IUPAC Traditional name: 4,5-dimethylfuran-2-carbaldehyde
• Synonyms: 4,5-Dimethyl-2-furaldehyde; 4,5-Dimethylfurfural; 4,5-Dimethyl-2-furaldehyde; 4,5-二甲基糠醛; 4,5-二甲基-2-糠醛

Database IDs

• CAS Number: 52480-43-0
• EC Number: 000-000-0
• MDL Number: MFCD00085030
• Beilstein Number: 107585
• PubChem SID: 162044039; 24867614
• PubChem CID: 643406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4589775
• LogD (pH = 7.4): 1.4589775
• Log P: 1.4589775
• Molar Refractivity: 35.2238 cm^3
• Polarizability: 12.637892 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C/12 mmHg(lit.); 98-100°C/12mm; 98-100°C/12mm
• Flash Point: 150.8 °F; 66 °C; 66°C; 66°C(150°F)
• Density: 1.016; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: 1.5310; n20/D 1.529(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

Sigma Aldrich - 440639

Packaging
1, 5 g in glass bottle