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ScientificNameLabel
3-Methylbutyl isothiocyanate
PHCD compound ID : 2600
Chemical Names :
3-Methylbutyl isothiocyanate
Molecular Formula : C6H11N1S1
Molecular Weight : 129.06122
More Details :
Names & Synonyms: 1-isothiocyanato-3-methyl-butane , 1-isothiocyanato-3-methylbutane
Smiles: CC(CCN=C=S)C
InChi : InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChi Key : InChIKey=JATNWMBUDXLMEO-UHFFFAOYSA-N
PubChem ID : 79086
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.776036
Hydrogen bond donor count : 0 Electric dipole moment : 5.170
XLogP : 3.31 VDW volume : 136.565233
Molecular weight : 129.06122 HOMO-LUMO gap : 8.401000
Herb list :
Refrences & Litretures:
  
302.      Journal:'Food Chemistry'      Year:'2014'      Volume:'165'      Page:'560'      DOI:'10.1016/j.foodchem.2014.05.126'      Title:'Chemical composition, antimicrobial property and microencapsulation of Mustard (Sinapis alba) seed essential oil by complex coacervation'
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'
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