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ScientificNameLabel
Butyl isothiocyanate
PHCD compound ID : 4171
Chemical Names :
Butyl isothiocyanate , n-Butyl isothiocyanate
Molecular Formula : C5H9N1S1
Molecular Weight : 115.04557
More Details :
Names & Synonyms: 1-isothiocyanatobutane
Smiles: CCCCN=C=S
InChi : InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChi Key : InChIKey=LIMQQADUEULBSO-UHFFFAOYSA-N
PubChem ID : 11613
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.815518
Hydrogen bond donor count : 0 Electric dipole moment : 4.776
XLogP : 2.802 VDW volume : 119.269249
Molecular weight : 115.04557 HOMO-LUMO gap : 8.375000
Herb list :
Refrences & Litretures:
  
581.      Journal:'Journal of Food Biochemistry'      Year:'2010'      Volume:'34'      Page:'286'      DOI:'10.1111/j.1745-4514.2009.00330.x'      Title:'EVALUATION OF THE ANTIOXIDANT ACTIVITY OF ESSENTIAL OILS FROM CAPER (CAPPARIS SPINOSA) AND SEA FENNEL (CRITHMUM MARITIMUM) BY DIFFERENT METHODS'
583.      Journal:'Food Chemistry'      Year:'2012'      Volume:'132'      Page:'261'      DOI:'10.1016/j.foodchem.2011.10.074'      Title:'The anticarcinogenic potential of essential oil and aqueous infusion from caper (Capparis spinosa L.)'
762.      Journal:'Iranian Journal of Pharmaceutical Sciences'      Year:'2010'      Volume:'6'      Page:'141'      DOI:''      Title:'Volatile Constituents of the Seed Kernel and Leaf of Moringa peregrina (Forssk.) Fiori, Agricolt. Cultivated in Chabahar (Iran)'
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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