Cascarillin
[CAS# 10118-56-6]

Identification

• Name: Cascarillin
• Synonyms: [(2R,3S,4S,4As,7R,8R,8Ar)-4-Formyl-4-[(2R)-2-(3-Furyl)-2-Hydroxy-Ethyl]-7,8-Dihydroxy-3,8,8A-Trimethyl-Decalin-2-Yl] Acetate; Acetic Acid [(2R,3S,4S,4As,7R,8R,8Ar)-4-Formyl-4-[(2R)-2-(3-Furyl)-2-Hydroxyethyl]-7,8-Dihydroxy-3,8,8A-Trimethyl-2-Decalinyl] Ester; Acetic Acid [(2R,3S,4S,4As,7R,8R,8Ar)-4-Formyl-4-[(2R)-2-(3-Furyl)-2-Hydroxy-Ethyl]-7,8-Dihydroxy-3,8,8A-Trimethyl-Decalin-2-Yl] Ester
• Molecular Formula: C₂₂H₃₂O₇
• Molecular Weight: 408.49
• CAS Registry Number: 10118-56-6
• SMILES: [C@@]23([C@@H]([C@](C[C@H](C1=COC=C1)O)(C=O)[C@@H]([C@@H](C2)OC(=O)C)C)CC[C@H]([C@@]3(O)C)O)C
• InChI: 1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1
• InChIKey: ZOWKQQIGQBVKSV-BZLLESMPSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 457.5±45.0°C at 760 mmHg (Cal.)
• Flash point: 230.5±28.7°C (Cal.)