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ScientificNameLabel
trans-Myrtanyl acetate
PHCD compound ID : 1810
Chemical Names :
trans-Myrtanyl acetate
Molecular Formula : C12H20O2
Molecular Weight : 196.14633
More Details :
Names & Synonyms: [(1S,2S,5S)-6,6-dimethylnorpinan-2-yl]methyl acetate , acetic acid [(1S,4S,5S)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methyl ester , [(1S,4S,5S)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methyl acetate , [(1S,4S,5S)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methyl ethanoate , acetic acid [(1S,2S,5S)-6,6-dimethylnorpinan-2-yl]methyl ester
Smiles: CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChi : InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3/t9-,10+,11+/m1/s1
InChi Key : InChIKey=UWHRPSXEBAXLDR-VWYCJHECSA-N
PubChem ID : 16656318
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.154610
Hydrogen bond donor count : 0 Electric dipole moment : 2.373
XLogP : 3.907 VDW volume : 206.339352
Molecular weight : 196.14633 HOMO-LUMO gap : 11.352000
Herb list :
Refrences & Litretures:
  
206.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2003'      Volume:'6'      Page:'185'      DOI:'10.1080/0972-060X.2003.10643349'      Title:'Chemical composition and antibacterial activity of essential oil from fruits of Vitex agnus-castus L. (Verbenaceae) growing in Turkey'
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