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2-(1,3-Butadienyl)-1,3,5-trimethyl-benzene
PHCD compound ID : 2688
Chemical Names :
2-(1,3-Butadienyl)-1,3,5-trimethyl-benzene
Molecular Formula : C13H16
Molecular Weight : 172.125201
More Details :
Names & Synonyms: 2-buta-1,3-dienyl-1,3,5-trimethyl-benzene , 2-buta-1,3-dienyl-1,3,5-trimethylbenzene
Smiles: C=C/C=C/c1c(C)cc(cc1C)C
InChi : InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b7-6+
InChi Key : InChIKey=YOPHSFAXJIMOIN-VOTSOKGWSA-N
PubChem ID : 593890
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 0 Ionization potential : 9.056041
Hydrogen bond donor count : 0 Electric dipole moment : 0.154
XLogP : 4.807 VDW volume : 196.965507
Molecular weight : 172.125201 HOMO-LUMO gap : 9.208000
Herb list :
Refrences & Litretures:
  
312.      Journal:'Talanta'      Year:'2010'      Volume:'81'      Page:'129'      DOI:'10.1016/j.talanta.2009.11.047'      Title:'Identi?cation of Portulaca oleracea L. from different sources using GC–MS and FT-IR spectroscopy'
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