3-(ethoxymethylidene)pentane-2,4-dione

• ChemBase ID: 71748
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: CC(=O)C(=COCC)C(=O)C
• Canonical SMILES: CCOC=C(C(=O)C)C(=O)C
• InChI: InChI=1S/C8H12O3/c1-4-11-5-8(6(2)9)7(3)10/h5H,4H2,1-3H3
• InChIKey: ITTXGKOHFZJUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxymethylidene)pentane-2,4-dione
• IUPAC Traditional name: 3-(ethoxymethylidene)pentane-2,4-dione
• Synonyms: 3-(Ethoxymethylene)pentane-2,4-dione; 3-(Ethoxymethylene)acetylacetone; 3-Ethoxymethylene-2,4-pentanedione; 3-乙氧亚甲基-2,4-戊二酮

Database IDs

• CAS Number: 33884-41-2
• MDL Number: MFCD07368652
• PubChem SID: 162037152
• PubChem CID: 240418

CALCULATED PROPERTIES

• Acid pKa: 17.911146
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6586643
• LogD (pH = 7.4): 0.6586643
• Log P: 0.6586643
• Molar Refractivity: 41.9454 cm^3
• Polarizability: 16.083376 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C/15mm
• Refractive Index: 1.484

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: 否

Product Information

• Purity: 98+%