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ScientificNameLabel
iso-Dihydrocarvyl acetate
PHCD compound ID : 1288
Chemical Names :
iso-Dihydrocarvyl acetate
Molecular Formula : C12H20O2
Molecular Weight : 196.14633
More Details :
Names & Synonyms: [(1S,2S,5R)-5-isopropenyl-2-methyl-cyclohexyl] acetate , acetic acid [(1S,2S,5R)-2-methyl-5-(1-methylethenyl)cyclohexyl] ester , [(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate , [(1S,2S,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexyl] ethanoate , acetic acid [(1S,2S,5R)-5-isopropenyl-2-methyl-cyclohexyl] ester
Smiles: CC(=O)O[C@H]1C[C@@H](CC[C@@H]1C)C(=C)C
InChi : InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1
InChi Key : InChIKey=TUSIZTVSUSBSQI-WCQGTBRESA-N
PubChem ID : 1268040
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.682997
Hydrogen bond donor count : 0 Electric dipole moment : 2.454
XLogP : 3.135 VDW volume : 216.059352
Molecular weight : 196.14633 HOMO-LUMO gap : 10.904000
Herb list :
Refrences & Litretures:
  
137.      Journal:'Flavour Fragr. J'      Year:'2003'      Volume:'18'      Page:'237'      DOI:'10.1002/ffj.1215'      Title:'Compositional analysis of the essential oil of Lallemantia royleana (Benth. in Wall.) Benth. from Iran'
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