Butyl chlorogenate

Base Information

• Chemical Name: Butyl chlorogenate
• CAS No.: 132741-56-1
• Molecular Formula: C20H26O9
• ChEMBL ID: CHEMBL1087756
• DSSTox Substance ID: DTXSID301309462
• Nikkaji Number: J373.419F,J373.420J,J489.649A
• Wikidata: Q105289730
• Mol file: 132741-56-1.mol

Synonyms:Butyl chlorogenate;132741-56-1;Chlorogenic acid butyl ester;butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate;(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate;Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-;butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate;CHEMBL1087756;DTXSID301309462;3-O-caffeoylquinic acid butyl ester;HY-N10016;TS-10248;CS-0253687

Chemical Property of Butyl chlorogenate

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 410.15768240
• Heavy Atom Count: 29
• Complexity: 593

Purity/Quality:

≥98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
• Isomeric SMILES: CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O