5-Benzylidene-2,2-Dimethyl-1,3-Dioxane-4,6-Dione
[CAS# 1214-54-6]

Identification

• Name: 5-Benzylidene-2,2-Dimethyl-1,3-Dioxane-4,6-Dione
• Synonyms: 2,2-dimethyl-5-(phenylmethylene)-1,3-dioxane-4,6-dione; 2,2-Dimethyl-5-benzyliden-1,3-dioxan-4,6-dion; 2,2-Dimethyl-5-benzyliden-1,3-dioxan-4,6-dione
• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23
• CAS Registry Number: 1214-54-6
• SMILES: CC1(OC(=O)C(=CC2=CC=CC=C2)C(=O)O1)C
• InChI: 1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: GMOOBZIVAQBVQK-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Melting point: 168-170°C (Expl.)
• Boiling point: 472.5±45.0°C at 760 mmHg (Cal.)
• Flash point: 251.9±27.1°C (Cal.)
• Refractive index: 1.573 (Cal.)

References

• (1): Streuff et al.. A palladium-catalysed enolate alkylation cascade for the formation of adjacent quaternary and tertiary stereocentres, Nature Chemistry, 2010