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ScientificNameLabel
2-Methyl-propanoic acid-2-[3-[(acetyloxy)methyl]oxiranyl]-5-methylphenyl ester
PHCD compound ID : 2128
Chemical Names :
2-Methyl-propanoic acid-2-[3-[(acetyloxy)methyl]oxiranyl]-5-methylphenyl ester
Molecular Formula : C16H20O5
Molecular Weight : 292.131074
More Details :
Names & Synonyms: [2-[3-(acetoxymethyl)oxiran-2-yl]-5-methyl-phenyl] 2-methylpropanoate , 2-methylpropanoic acid [2-[3-(acetyloxymethyl)-2-oxiranyl]-5-methylphenyl] ester , [2-[3-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate , [2-[3-(acetyloxymethyl)oxiran-2-yl]-5-methyl-phenyl] 2-methylpropanoate , 2-methylpropionic acid [2-[3-(acetoxymethyl)oxiran-2-yl]-5-methyl-phenyl] ester
Smiles: CC(=O)OC[C@H]1O[C@@H]1c1ccc(cc1OC(=O)C(C)C)C
InChi : InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3/t14-,15-/m1/s1
InChi Key : InChIKey=CHFWFMPGEYPRST-HUUCEWRRSA-N
PubChem ID : 129165
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.437792
Hydrogen bond donor count : 0 Electric dipole moment : 4.066
XLogP : 1.699 VDW volume : 280.448135
Molecular weight : 292.131074 HOMO-LUMO gap : 9.432000
Herb list :
Refrences & Litretures:
  
252.      Journal:'Industrial Crops and Products'      Year:'2012'      Volume:'39'      Page:'177'      DOI:'10.1016/j.indcrop.2012.02.030'      Title:'Rhizome and root yield of the cultivated Arnica montana L., chemical composition and histochemical localization of essential oil'
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