EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87304 - 4,6,8-trimethylazulene

ChEBI IDCHEBI:87304
ChEBI Name4,6,8-trimethylazulene
Stars
DefinitionA member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively.
Last Modified2 September 2015
Submitternamrata
DownloadsMolfile
FormulaC13H14
Net Charge0
Average Mass170.255
Monoisotopic Mass170.10955
SMILESCc1cc(C)c2cccc-2c(C)c1
InChIInChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3
InChIKeyRUNBRXWUHPOTOO-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
4,6,8-trimethylazulene (CHEBI:87304) has parent hydride azulene (CHEBI:31249)
4,6,8-trimethylazulene (CHEBI:87304) has role metabolite (CHEBI:25212)
4,6,8-trimethylazulene (CHEBI:87304) is a azulenes (CHEBI:38096)
IUPAC Name 
4,6,8-trimethylazulene
Registry NumbersSources
Reaxys:2041542Reaxys
CAS:941-81-1ChemIDplus
CAS:941-81-1NIST Chemistry WebBook