Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester

Base Information

• Chemical Name: Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester
• CAS No.: 64854-99-5
• Molecular Formula: C35H44 O9
• Molecular Weight: 608.8
• Nikkaji Number: J39.981G
• Mol file: 64854-99-5.mol

Synonyms:Candletoxin A;BRN 2320384;64854-99-5;Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester;C35H44O9;C35-H44-O9;LS-28598

Chemical Property of Benzeneacetic acid, 3-((acetyloxy)methyl)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methy)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester

Chemical Property:

• Vapor Pressure: 1.59E-20mmHg at 25°C
• Refractive Index: 1.5000 (estimate)
• Boiling Point: 699.3°Cat760mmHg
• Flash Point: 214.5°C
• PSA: 136.43000
• Density: 1.27g/cm³
• LogP: 3.89310
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 608.29853298
• Heavy Atom Count: 44
• Complexity: 1260

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)OCC1(C2C1(CC(C3(C2C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C)OC(=O)CC5=CC=CC=C5)C