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ScientificNameLabel
Neoisomenthyl acetate
PHCD compound ID : 2555
Chemical Names :
Neoisomenthyl acetate
Molecular Formula : C12H22O2
Molecular Weight : 198.16198
More Details :
Names & Synonyms: [(1S,2S,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate , acetic acid [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester , [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate , [(1S,2S,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate , acetic acid [(1S,2S,5S)-2-isopropyl-5-methyl-cyclohexyl] ester
Smiles: C[C@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C
InChi : InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m0/s1
InChi Key : InChIKey=XHXUANMFYXWVNG-DLOVCJGASA-N
PubChem ID : 21630934
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.364185
Hydrogen bond donor count : 0 Electric dipole moment : 2.204
XLogP : 3.951 VDW volume : 218.69581
Molecular weight : 198.16198 HOMO-LUMO gap : 11.652000
Herb list :
Refrences & Litretures:
  
296.      Journal:'Molecules'      Year:'2010'      Volume:'15'      Page:'233'      DOI:'10.3390/molecules15010233'      Title:'Determination of the Volatile Composition in Essential Oil of Descurainia sophia (L.) Webb ex Prantl (Flixweed) by Gas Chromatography/Mass Spectrometry (GC/MS)'
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