(2-Methyl-N-Butyryl)Shikonin
[CAS# 52387-15-2]

Identification

• Name: (2-Methyl-N-Butyryl)Shikonin
• Synonyms: [(1S)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] (2S)-2-Methylbutanoate; (2S)-2-Methylbutanoic Acid [(1S)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methylpent-3-Enyl] Ester; (2S)-2-Methylbutyric Acid [(1S)-1-(5,8-Dihydroxy-1,4-Diketo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] Ester
• Molecular Formula: C₂₁H₂₄O₆
• Molecular Weight: 372.42
• CAS Registry Number: 52387-15-2
• SMILES: [C@@H](OC(=O)[C@H](CC)C)(C2=CC(=O)C1=C(O)C=CC(=C1C2=O)O)CC=C(C)C
• InChI: 1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17-/m0/s1
• InChIKey: ODQATBANLZCROD-SJCJKPOMSA-N

Properties

• Density: 1.246g/cm³ (Cal.)
• Boiling point: 570.066°C at 760 mmHg (Cal.)
• Flash point: 198.598°C (Cal.)