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ScientificNameLabel
Citronellyl propanoate
PHCD compound ID : 518
Chemical Names :
citronellyl n-propionate , Citronellyl propanoate
Molecular Formula : C13H24O2
Molecular Weight : 212.17763
More Details :
Names & Synonyms: 3,7-dimethyloct-6-enyl propanoate , propanoic acid 3,7-dimethyloct-6-enyl ester , propionic acid 3,7-dimethyloct-6-enyl ester
Smiles: CCC(=O)OCC[C@@H](CCC=C(C)C)C
InChi : InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3/t12-/m1/s1
InChi Key : InChIKey=POPNTVRHTZDEBW-GFCCVEGCSA-N
PubChem ID : 8834
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.142707
Hydrogen bond donor count : 0 Electric dipole moment : 1.436
XLogP : 4.279 VDW volume : 245.711795
Molecular weight : 212.17763 HOMO-LUMO gap : 10.463000
Herb list :
Refrences & Litretures:
  
31.      Journal:'Global Journal of Pharmacology'      Year:'2013'      Volume:'7'      Page:'377'      DOI:'10.5829/idosi.gjp.2013.7.4.1114'      Title:'Steryl Glycosides, Lipoidal Matter and Volatile Constituents of Urtica pilulifera'
74.      Journal:'Food Chemistry'      Year:'1998'      Volume:'63'      Page:'373'      DOI:''      Title:'Study of the composition of the different parts of a Spanish Thymes vulgaris L. plant'
878.      Journal:'Iran J Microbiol'      Year:'2012'      Volume:'4'      Page:'171'      DOI:''      Title:'Antibacterial activity and composition of essential oils from Pelargonium graveolens L’Her and Vitex agnus-castus L'
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