beta,beta-Dimethylacrylshikonin
[CAS# 5162-01-6]

Identification

• Name: beta,beta-Dimethylacrylshikonin
• Synonyms: [(1S)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] 3-Methylbut-2-Enoate; 3-Methylbut-2-Enoic Acid [(1S)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methylpent-3-Enyl] Ester; 3-Methylbut-2-Enoic Acid [(1S)-1-(5,8-Dihydroxy-1,4-Diketo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] Ester
• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40
• CAS Registry Number: 5162-01-6
• SMILES: [C@H](C1=CC(C2=C(C1=O)C(=CC=C2O)O)=O)(OC(C=C(C)C)=O)CC=C(C)C
• InChI: 1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1
• InChIKey: BATBOVZTQBLKIL-KRWDZBQOSA-N

Properties

• Density: 1.269g/cm³ (Cal.)
• Boiling point: 587.345°C at 760 mmHg (Cal.)
• Flash point: 206.409°C (Cal.)