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ScientificNameLabel
octyl isothiocyanate
PHCD compound ID : 1599
Chemical Names :
octyl isothiocyanate
Molecular Formula : C9H17N1S1
Molecular Weight : 171.108171
More Details :
Names & Synonyms: 1-isothiocyanatooctane
Smiles: CCCCCCCCN=C=S
InChi : InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChi Key : InChIKey=YEZHGQZHWKJPCM-UHFFFAOYSA-N
PubChem ID : 78161
Rotatable bond count : 7 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 8.811396
Hydrogen bond donor count : 0 Electric dipole moment : 5.034
XLogP : 5.078 VDW volume : 188.453187
Molecular weight : 171.108171 HOMO-LUMO gap : 8.389000
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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