1.02010-04-08 22:05:47 UTC2020-02-24 19:10:45 UTCFDB0033901-IsothiocyanatobutaneVolatile constituent of cabbage and other crucifers arising from enzymic hydrolysis of Butyl glucosinolate <ht>LBB59-Y</ht>. 1-Isothiocyanatobutane is found in horseradish and brassicas.1-Isothiocyanato-butaneBuNCSButane, 1-isothiocyanato-Butyl isothiocyanateButyl isothiocyanate, 8CIButyl mustard oilButylsenfoelIsothiocyanate N-butyl esterIsothiocyanate, butyl esterIsothiocyanic acid n-butyl esterIsothiocyanic acid, butyl esterN-butyl isothiocyanateN-Butyl isothiocyanic acidC5H9NS115.197115.0455699831-isothiocyanatobutanebutyl isothiocyanate592-82-5CCCCN=C=SInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3LIMQQADUEULBSO-UHFFFAOYSA-N belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.IsothiocyanatesOrganic compoundsOrganosulfur compoundsIsothiocyanatesAliphatic acyclic compoundsHydrocarbon derivativesOrganonitrogen compoundsOrganopnictogen compoundsPropargyl-type 1,3-dipolar organic compoundsAliphatic acyclic compoundHydrocarbon derivativeIsothiocyanateOrganic 1,3-dipolar compoundOrganic nitrogen compoundOrganonitrogen compoundOrganopnictogen compoundPropargyl-type 1,3-dipolar organic compoundisothiocyanatelogp2.86logs-2.54solubility3.30e-01 g/llogp2.39pka_strongest_basic-2.9iupac1-isothiocyanatobutaneaverage_mass115.197mono_mass115.045569983smilesCCCCN=C=SformulaC5H9NSinchiInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3inchikeyLIMQQADUEULBSO-UHFFFAOYSA-Npolar_surface_area12.36refractivity35.2polarizability13.38rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr4371Specdb::MsIr4372Specdb::CMs21331Specdb::CMs171173Specdb::MsMs48609Specdb::MsMs48610Specdb::MsMs48611Specdb::MsMs143202Specdb::MsMs143203Specdb::MsMs143204Specdb::MsMs2441908Specdb::MsMs2441909Specdb::MsMs2441910Specdb::MsMs2519903Specdb::MsMs2519904Specdb::MsMs2519905HMDB31328#<Reference:0x0000555675f36e18>BrassicasUnknowngeneric3705CabbageType 1specificBrassica oleracea var. capitata3716CauliflowerType 1specificBrassica oleracea var. botrytis3715HorseradishType 1specificArmoracia rusticana3704152.75152.75152.75mg/100 gcitrusearthyfattyfloralfruitygreenherbaceousmeatynuttypungentspicysulfursulfuryvegetablewine_likewoody