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3,4-Dihydro-2H-1,5-(3"-t-butyl)benzodioxepine
PHCD compound ID : 5112
Chemical Names :
3,4-Dihydro-2H-1,5-(3"-t-butyl)benzodioxepine
Molecular Formula : C13H18O2
Molecular Weight : 206.13068
More Details :
Names & Synonyms: 3-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine , 3-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepin , 3-tert-butyl-3,4-dihydro-2H-1,5-benzodioxepine
Smiles: CC([C@@H]1COc2c(OC1)cccc2)(C)C
InChi : InChI=1S/C13H18O2/c1-13(2,3)10-8-14-11-6-4-5-7-12(11)15-9-10/h4-7,10H,8-9H2,1-3H3
InChi Key : InChIKey=RBOZUTHHZLLJOQ-UHFFFAOYSA-N
PubChem ID : 60058055
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 8.731039
Hydrogen bond donor count : 0 Electric dipole moment : 1.689
XLogP : 3.424 VDW volume : 207.462419
Molecular weight : 206.13068 HOMO-LUMO gap : 8.976000
Herb list :
Refrences & Litretures:
  
806.      Journal:'Immunopharmacology and Immunotoxicology'      Year:'2012'      Volume:'34'      Page:'205'      DOI:'10.3109/08923973.2011.592534'      Title:'Chemical composition, antioxidant activity and larvicidal efects of essential oil from leaves of Apium graveolens'
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