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ScientificNameLabel
neoiso(iso)pulegyl acetate
PHCD compound ID : 1598
Chemical Names :
neoiso(iso)pulegyl acetate
Molecular Formula : C12H20O2
Molecular Weight : 196.14633
More Details :
Names & Synonyms: (2-isopropylidene-5-methyl-cyclohexyl) acetate , acetic acid (5-methyl-2-propan-2-ylidenecyclohexyl) ester , (5-methyl-2-propan-2-ylidenecyclohexyl) acetate , (5-methyl-2-propan-2-ylidene-cyclohexyl) ethanoate , acetic acid (2-isopropylidene-5-methyl-cyclohexyl) ester
Smiles: C[C@@H]1CCC(=C(C)C)[C@H](C1)OC(=O)C
InChi : InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,12H,5-7H2,1-4H3/t9-,12+/m1/s1
InChi Key : InChIKey=ZAPTZQHAWAYFSW-SKDRFNHKSA-N
PubChem ID : 6427500
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.080419
Hydrogen bond donor count : 0 Electric dipole moment : 1.798
XLogP : 2.809 VDW volume : 216.059352
Molecular weight : 196.14633 HOMO-LUMO gap : 10.115000
Herb list :
Refrences & Litretures:
  
177.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'517'      DOI:'10.1080/10412905.2008.9700076'      Title:'Volatile Constituents of Leaves and Stems of Nasturtium officinale R. Br'
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