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ScientificNameLabel
Delta-Terpinyl acetate
PHCD compound ID : 1790
Chemical Names :
Delta-Terpinyl acetate
Molecular Formula : C12H20O2
Molecular Weight : 196.14633
More Details :
Names & Synonyms: [1-methyl-1-(4-methylenecyclohexyl)ethyl] acetate , acetic acid 2-(4-methylenecyclohexyl)propan-2-yl ester , 2-(4-methylidenecyclohexyl)propan-2-yl acetate , 2-(4-methylidenecyclohexyl)propan-2-yl ethanoate , acetic acid [1-methyl-1-(4-methylenecyclohexyl)ethyl] ester
Smiles: CC(=O)OC(C1CCC(=C)CC1)(C)C
InChi : InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h11H,1,5-8H2,2-4H3
InChi Key : InChIKey=IWKXKWUCSZHJEK-UHFFFAOYSA-N
PubChem ID : 91691738
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.704333
Hydrogen bond donor count : 0 Electric dipole moment : 1.191
XLogP : 3.154 VDW volume : 216.059352
Molecular weight : 196.14633 HOMO-LUMO gap : 10.973000
Herb list :
Refrences & Litretures:
  
203.      Journal:'Food Chemistry'      Year:'2011'      Volume:'128'      Page:'1017'      DOI:'10.1016/j.foodchem.2011.04.007'      Title:'Chemical composition and antimicrobial activity of Vitex agnus-castus L. fruits and leaves essential oils'
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