1.02010-04-08 22:09:58 UTC2019-11-26 03:06:04 UTCFDB0120514-Isothiocyanato-1-buteneChief volatile isothiocyanate of enzymically treated seeds of Brassica napus (rape) and other crucifers. Formed from 3-Butenyl glycosinolate <ht>LBB62-U</ht>. 4-Isothiocyanato-1-butene is found in many foods, some of which are white cabbage, horseradish, brassicas, and cabbage.1-butene 4-isothiocyanate1-Butene-4-isothiocyanate1-Butene, 4-isothiocyanato-3-Butenyl isothiocyanateBut-3-enyl isothiocyanateCrotonyl mustard oilCrotyl mustard oilIsothiocyanic acid, 3-butenyl esterC5H7NS113.181113.0299199194-isothiocyanatobut-1-ene1-butene, 4-isothiocyanato-3386-97-8C=CCCN=C=SInChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2SKIHGKNFJKJXPX-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 compoundlogp2.41logs-2.85solubility1.60e-01 g/llogp2.09pka_strongest_basic-3.1iupac4-isothiocyanatobut-1-eneaverage_mass113.181mono_mass113.029919919smilesC=CCCN=C=SformulaC5H7NSinchiInChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2inchikeySKIHGKNFJKJXPX-UHFFFAOYSA-Npolar_surface_area12.36refractivity35.25polarizability12.44rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr6317Specdb::MsIr6318Specdb::CMs23234Specdb::CMs26902Specdb::CMs101426Specdb::CMs161738Specdb::MsMs54759Specdb::MsMs54760Specdb::MsMs54761Specdb::MsMs142989Specdb::MsMs142990Specdb::MsMs142991Specdb::MsMs2323609Specdb::MsMs2323610Specdb::MsMs2323611Specdb::MsMs2615448Specdb::MsMs2615449Specdb::MsMs2615450HMDB33867#<Reference:0x00005556759d3de0>BrassicasUnknowngeneric3705CabbageType 1specificBrassica oleracea var. capitata3716CauliflowerType 1specificBrassica oleracea var. botrytis3715HorseradishType 1specificArmoracia rusticana3704White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.aromaticpungentanti mutagenic451