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ScientificNameLabel
Pinchotene acetate
PHCD compound ID : 2124
Chemical Names :
Pinchotene acetate
Molecular Formula : C12H16O3
Molecular Weight : 208.109944
More Details :
Names & Synonyms: 1-(2-methoxy-6-methyl-phenyl)ethyl acetate , acetic acid 1-(2-methoxy-6-methylphenyl)ethyl ester , 1-(2-methoxy-6-methylphenyl)ethyl acetate , 1-(2-methoxy-6-methyl-phenyl)ethyl ethanoate , acetic acid 1-(2-methoxy-6-methyl-phenyl)ethyl ester
Smiles: COc1cccc(c1[C@@H](OC(=O)C)C)C
InChi : InChI=1S/C12H16O3/c1-8-6-5-7-11(14-4)12(8)9(2)15-10(3)13/h5-7,9H,1-4H3/t9-/m0/s1
InChi Key : InChIKey=TYUGBSLUYRGYKC-VIFPVBQESA-N
PubChem ID : 91752726
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.871883
Hydrogen bond donor count : 0 Electric dipole moment : 3.013
XLogP : 2.069 VDW volume : 208.676661
Molecular weight : 208.109944 HOMO-LUMO gap : 8.998000
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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