Apocarotenal

Base Information

• Chemical Name: Apocarotenal
• CAS No.: 12676-20-9
• Deprecated CAS: 2756-57-2,4172-46-7
• European Community (EC) Number: 214-171-6,235-767-2
• NSC Number: 374897
• UNII: V22N3E2U32
• DSSTox Substance ID: DTXSID20883251
• Nikkaji Number: J1.244.239D,J1.882.183D,J14.370G
• Wikipedia: Apocarotenal
• Wikidata: Q274972
• Metabolomics Workbench ID: 58567
• Mol file: 12676-20-9.mol

Synonyms:apocarotenal

Chemical Property of Apocarotenal

Chemical Property:

• XLogP3: 9.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 416.307915895
• Heavy Atom Count: 31
• Complexity: 887

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
• Isomeric SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C