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ScientificNameLabel
methyl nerate
PHCD compound ID : 3017
Chemical Names :
methyl nerate , methyl-nerolate
Molecular Formula : C11H18O2
Molecular Weight : 182.13068
More Details :
Names & Synonyms: methyl (2Z)-3,7-dimethylocta-2,6-dienoate , (2Z)-3,7-dimethylocta-2,6-dienoic acid methyl ester
Smiles: COC(=O)/C=C(\CCC=C(C)C)/C
InChi : InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8-
InChi Key : InChIKey=ACOBBFVLNKYODD-NTMALXAHSA-N
PubChem ID : 5365912
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.166458
Hydrogen bond donor count : 0 Electric dipole moment : 1.369
XLogP : 2.941 VDW volume : 208.483367
Molecular weight : 182.13068 HOMO-LUMO gap : 9.194000
Herb list :
Refrences & Litretures:
  
383.      Journal:'Journal of Essential Oil Research'      Year:'2004'      Volume:'16'      Page:'186'      DOI:'10.1080/10412905.2004'      Title:'Chemical Composition of the Essential Oil of Zingiber officinale Roscoe L. from Cuba'
698.      Journal:'Journal of Essential Oil Research'      Year:'2015'      Volume:'27'      Page:'465'      DOI:'10.1080/10412905.2015.1065773'      Title:'Chemical composition of essential oils of leaves and flowers from five cultivars of myrtle (Myrtus communis L.)'
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