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ScientificNameLabel
Butyl-2-ethylhexylphthalate
PHCD compound ID : 1493
Chemical Names :
Butyl-2-ethylhexylphthalate
Molecular Formula : C20H30O4
Molecular Weight : 334.214409
More Details :
Names & Synonyms: O1-butyl O2-(2-ethylhexyl) benzene-1,2-dicarboxylate , benzene-1,2-dicarboxylic acid O1-butyl ester O2-(2-ethylhexyl) ester , 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Smiles: CCCCOC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC
InChi : InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3/t16-/m1/s1
InChi Key : InChIKey=AVOLBYOSCILFLL-MRXNPFEDSA-N
PubChem ID : 6818
Rotatable bond count : 13 Rule of five : 2
Hydrogen bond acceptor count : 4 Ionization potential : 10.360210
Hydrogen bond donor count : 0 Electric dipole moment : 0.558
XLogP : 5.65 VDW volume : 353.198306
Molecular weight : 334.214409 HOMO-LUMO gap : 9.602000
Herb list :
Refrences & Litretures:
  
160.      Journal:'Natural Product Research'      Year:'2012'      Volume:'26'      Page:'802'      DOI:'10.1080/14786419.2011.558013'      Title:'Composition of essential oil and biological activity of extracts of Viola odorata L. from central Iran'
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