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Oxalic acid,diallyl ester
PHCD compound ID : 5435
Chemical Names :
Oxalic acid,diallyl ester
Molecular Formula : C8H10O4
Molecular Weight : 170.057909
More Details :
Names & Synonyms: diallyl oxalate , oxalic acid bis(prop-2-enyl) ester , bis(prop-2-enyl) oxalate , bis(prop-2-enyl) ethanedioate , oxalic acid diallyl ester
Smiles: C=CCOC(=O)C(=O)OCC=C
InChi : InChI=1S/C8H10O4/c1-3-5-11-7(9)8(10)12-6-4-2/h3-4H,1-2,5-6H2
InChi Key : InChIKey=BKXRKRANFLFTFU-UHFFFAOYSA-N
PubChem ID : 69215
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 10.610896
Hydrogen bond donor count : 0 Electric dipole moment : 2.716
XLogP : 1.184 VDW volume : 171.539408
Molecular weight : 170.057909 HOMO-LUMO gap : 10.537000
Herb list :
Refrences & Litretures:
  
901.      Journal:'Journal of Advanced Research'      Year:'2017'      Volume:'8'      Page:'379'      DOI:'10.1016/j.jare.2017.05.002'      Title:'Volatiles pro?ling in Ceratonia siliqua (Carob bean) from Egypt and in response to roasting as analyzed via solid-phase microextraction coupled to chemometrics'
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