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ScientificNameLabel
trans-Carvyl propaonate
PHCD compound ID : 5313
Chemical Names :
trans-Carvyl propaonate
Molecular Formula : C13H20O2
Molecular Weight : 208.14633
More Details :
Names & Synonyms: [(1R,5S)-5-isopropenyl-2-methyl-cyclohex-2-en-1-yl] propanoate , propanoic acid [(1R,5S)-2-methyl-5-(1-methylethenyl)-1-cyclohex-2-enyl] ester , [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate , [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate , [(1R,5S)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-yl] propanoate , propionic acid [(1R,5S)-5-isopropenyl-2-methyl-cyclohex-2-en-1-yl] ester
Smiles: CCC(=O)O[C@@H]1C[C@H](CC=C1C)C(=C)C
InChi : InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12+/m0/s1
InChi Key : InChIKey=DFVXNZOMAOGTBL-NWDGAFQWSA-N
PubChem ID : 688052
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.526424
Hydrogen bond donor count : 0 Electric dipole moment : 2.280
XLogP : 2.692 VDW volume : 230.718877
Molecular weight : 208.14633 HOMO-LUMO gap : 10.289000
Herb list :
Refrences & Litretures:
  
861.      Journal:'Arabian Journal of Chemistry'      Year:'2016'      Volume:'9'      Page:'S1190'      DOI:'10.1016/j.arabjc.2012.01.003'      Title:'Variation in essential oil composition of Iris nigricans Dinsm. (Iridaceae) endemic to Jordan at di?erent ?owering stages'
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