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ScientificNameLabel
4-phenylbutyl isothiocyanate
PHCD compound ID : 1601
Chemical Names :
4-phenylbutyl isothiocyanate
Molecular Formula : C11H13N1S1
Molecular Weight : 191.07687
More Details :
Names & Synonyms: 4-isothiocyanatobutylbenzene
Smiles: S=C=NCCCCc1ccccc1
InChi : InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChi Key : InChIKey=CCBQOLFAKKAMLD-UHFFFAOYSA-N
PubChem ID : 124881
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.850502
Hydrogen bond donor count : 0 Electric dipole moment : 4.553
XLogP : 4.262 VDW volume : 191.879322
Molecular weight : 191.07687 HOMO-LUMO gap : 8.358000
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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