3-Oxohexanoyl-CoA

Base Information

• Chemical Name: 3-Oxohexanoyl-CoA
• CAS No.: 19774-86-8
• Molecular Formula: C27H44 N7 O18 P3 S
• Molecular Weight: 879.66
• Nikkaji Number: J3.299.985I
• Wikidata: Q27103240
• Metabolomics Workbench ID: 51403
• Mol file: 19774-86-8.mol

Synonyms:3-ketohexanoyl-CoA;3-ketohexanoyl-coenzyme A;coenzyme A, 3-ketohexanoyl-

Chemical Property of 3-Oxohexanoyl-CoA

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 442.41000
• Density: 1.8g/cm³
• LogP: 1.68580
• XLogP3: -5
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 24
• Exact Mass: 879.16763975
• Heavy Atom Count: 56
• Complexity: 1530

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
• Isomeric SMILES: CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O