(2S,4S)-2,4-Dimethylhexanoic Acid [(7R)-3-[(E)-2-Carboxyethenyl]-7,8-Dihydro-7-Methyl-6,8-Dioxo-6H-2-Benzopyran-7-Yl] Ester
[CAS# 65745-48-4]

Identification

• Name: (2S,4S)-2,4-Dimethylhexanoic Acid [(7R)-3-[(E)-2-Carboxyethenyl]-7,8-Dihydro-7-Methyl-6,8-Dioxo-6H-2-Benzopyran-7-Yl] Ester
• Synonyms: Aids092946; Hexanoic Acid, 2,4-Dimethyl-, (7R)-3-[(1E)-2-Carboxyethenyl]-7,8-Dihydro-7-Methyl-6,8-Dioxo-6H-2-Benzopyran-7-Yl Ester, (2S,4S); Lunatoic Acid
• Molecular Formula: C₂₁H₂₃ClO₇
• Molecular Weight: 422.86
• CAS Registry Number: 65745-48-4
• SMILES: [C@@]2(C(C(=C1C=C(/C=C/C(=O)O)OC=C1C2=O)Cl)=O)(OC([C@H](C[C@H](CC)C)C)=O)C
• InChI: 1S/C21H23ClO7/c1-5-11(2)8-12(3)20(27)29-21(4)18(25)15-10-28-13(6-7-16(23)24)9-14(15)17(22)19(21)26/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b7-6+/t11-,12-,21-/m0/s1
• InChIKey: FIRZLNYIXDSGJM-QOIWPFIPSA-N

Properties

• Density: 1.32g/cm³ (Cal.)
• Boiling point: 476.4°C at 760 mmHg (Cal.)
• Flash point: 241.9°C (Cal.)