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ScientificNameLabel
Hexyl isothiocyanate
PHCD compound ID : 3623
Chemical Names :
Hexyl isothiocyanate
Molecular Formula : C7H13N1S1
Molecular Weight : 143.07687
More Details :
Names & Synonyms: 1-isothiocyanatohexane
Smiles: CCCCCCN=C=S
InChi : InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChi Key : InChIKey=WXYAXKKXIGHXDS-UHFFFAOYSA-N
PubChem ID : 78120
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.810364
Hydrogen bond donor count : 0 Electric dipole moment : 4.739
XLogP : 3.94 VDW volume : 153.861218
Molecular weight : 143.07687 HOMO-LUMO gap : 8.375000
Herb list :
Refrences & Litretures:
  
505.      Journal:'Microchemical Journal'      Year:'2009'      Volume:'93'      Page:'140'      DOI:'10.1016/j.microc.2009.05.011'      Title:'Evolution of Brassica rapa var. rapa L. volatile composition by HS-SPME and GC/IT-MS'
844.      Journal:'Flavour Fragr. J'      Year:'2002'      Volume:'17'      Page:'187'      DOI:'10.1002/ffj.1079'      Title:'Composition of the essential oil from the leaves of Eruca sativa'
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