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ScientificNameLabel
2-Butyl isothiocyanate
PHCD compound ID : 1595
Chemical Names :
sec-butyl isothiocyanate , 2-Butyl isothiocyanate , Sec butyl isothiocyanate
Molecular Formula : C5H9N1S1
Molecular Weight : 115.04557
More Details :
Names & Synonyms: 2-isothiocyanatobutane
Smiles: C[C@H](N=C=S)CC
InChi : InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m0/s1
InChi Key : InChIKey=TUFJIDJGIQOYFY-YFKPBYRVSA-N
PubChem ID : 78151
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.782952
Hydrogen bond donor count : 0 Electric dipole moment : 5.113
XLogP : 2.759 VDW volume : 119.269249
Molecular weight : 115.04557 HOMO-LUMO gap : 8.500000
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'
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'
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)'
764.      Journal:'Research in Pharmaceutical Sciences'      Year:'2012'      Volume:'7'      Page:'51'      DOI:''      Title:'Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori'
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