1-(2,4-dimethylfuran-3-yl)ethan-1-one

• ChemBase ID: 144855
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Cc1coc(c1C(=O)C)C
• Canonical SMILES: CC(=O)c1c(C)coc1C
• InChI: InChI=1S/C8H10O2/c1-5-4-10-7(3)8(5)6(2)9/h4H,1-3H3
• InChIKey: LNBHNHANEHGMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylfuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethylfuran-3-yl)ethanone
• Synonyms: 3-Acetyl-2,4-dimethylfuran; 3-乙酰基-2,4-二甲基呋喃

Database IDs

• CAS Number: 32933-07-6
• MDL Number: MFCD00121040
• PubChem SID: 162239067
• PubChem CID: 579676

CALCULATED PROPERTIES

• Acid pKa: 15.325438
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3841215
• LogD (pH = 7.4): 1.3841215
• Log P: 1.3841215
• Molar Refractivity: 39.1651 cm^3
• Polarizability: 14.469699 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C/11 mmHg(lit.)
• Flash Point: 135 °F; 57 °C
• Density: 1.066 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10O2