Benzeneacetic Acid 1,1a,1b,4,4a,5,7a,7b,8,9-Decahydro-4a,7b-Dihydroxy-3-(Hydroxymethyl)-1,6,8-Trimethyl-1-[(2-Methyl-1-Oxobutoxy)Methyl]-5-Oxo-9aH-Cyclopropa[3,4]Benz[1,2-e]Azulen-9alpha-Yl Ester
[CAS# 64854-98-4]

Identification

• Name: Benzeneacetic Acid 1,1a,1b,4,4a,5,7a,7b,8,9-Decahydro-4a,7b-Dihydroxy-3-(Hydroxymethyl)-1,6,8-Trimethyl-1-[(2-Methyl-1-Oxobutoxy)Methyl]-5-Oxo-9aH-Cyclopropa[3,4]Benz[1,2-e]Azulen-9alpha-Yl Ester
• Synonyms: Benzeneacetic Acid, 1,1A,1B,4,4A,5,7A,7B,8,9-Decahydro-4A,7B-Dihydroxy-3-(Hydroxymethyl)-1,6,8-Trimethyl-1-((2-Methyl-1-Oxobutoxy)Methyl)-5-Oxo-9Ah-Cyclopropa(3,4)Benz(1,2-E)Azulen-9A-Yl Ester; Candletoxin B
• Molecular Formula: C₃₃H₄₂O₈
• Molecular Weight: 566.69
• CAS Registry Number: 64854-98-4
• SMILES: C5=C(CC(OC12C(C1C4C(O)(C(C2)C)C3C(O)(C(=O)C(=C3)C)CC(=C4)CO)(COC(=O)C(CC)C)C)=O)C=CC=C5
• InChI: 1S/C33H42O8/c1-6-19(2)29(37)40-18-30(5)27-24-13-23(17-34)16-31(38)25(12-20(3)28(31)36)33(24,39)21(4)15-32(27,30)41-26(35)14-22-10-8-7-9-11-22/h7-13,19,21,24-25,27,34,38-39H,6,14-18H2,1-5H3
• InChIKey: ZYOWRJJLOWQJNS-UHFFFAOYSA-N

Properties

• Density: 1.29g/cm³ (Cal.)
• Boiling point: 695.543°C at 760 mmHg (Cal.)
• Flash point: 218.29°C (Cal.)