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ScientificNameLabel
3-Butenyl isothiocyanate
PHCD compound ID : 2599
Chemical Names :
3-Butenyl isothiocyanate , 1-Butenyl isothiocyanateb , 3-butényl isothiocyanate , 4-isothiocynato-1-butene
Molecular Formula : C5H7N1S1
Molecular Weight : 113.02992
More Details :
Names & Synonyms: 4-isothiocyanatobut-1-ene , 4-isothiocyanato-1-butene
Smiles: C=CCCN=C=S
InChi : InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
InChi Key : InChIKey=SKIHGKNFJKJXPX-UHFFFAOYSA-N
PubChem ID : 76922
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.822367
Hydrogen bond donor count : 0 Electric dipole moment : 4.634
XLogP : 2.436 VDW volume : 116.63279
Molecular weight : 113.02992 HOMO-LUMO gap : 8.360000
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'
304.      Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences'      Year:'2011'      Volume:'2'      Page:'1136'      DOI:''      Title:'Chemical Composition and Antimicrobial Activity of the Essential Oil from Sinapis alba L. and Sinapis arvensis L. (Brassicaceae) growing wild in Jordan'
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'
508.      Journal:'Flavour Fragr. J'      Year:'2005'      Volume:'20'      Page:'158'      DOI:'10.1002/ffj.1335'      Title:'Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey'
751.      Journal:'Phytothérapie'      Year:'2012'      Volume:'10'      Page:'238'      DOI:'10.1007/s10298-012-0717-y'      Title:'Isatis tinctoria L. Brassicaceae : le pastel des teinturiers'
752.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'22'      Page:'483'      DOI:'org/10.1080/10412905.2010.9700377'      Title:'Volatile Constituents in Dried Roots of Isatis tinctorial L. (Brassicaceae)'
753.      Journal:'Journal of Essential Oil Research'      Year:'2006'      Volume:'18'      Page:'508'      DOI:'org/10.1080/10412905.2006.9699155'      Title:'Identification of the Key Aroma Compounds in Dried Roots of Isatis tinctoria'
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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