1.0 2010-04-08 22:05:47 UTC 2020-02-24 19:10:44 UTC FDB003384 3-Butenenitrile Constituent of mustard oil. 3-Butenenitrile is found in brassicas. &beta;-butenonitrile 1-Butene-4-nitrile 2-Butenol-1 3-Butenenitrile, 9CI 3-Butenonitrile 3-Butenylnitrile 3-Cyano-1-propene 3-Cyanopropene Acetonitrile, vinyl- Allyl cyanide Allylkyanid Allylnitrile beta -Butenonitrile Beta-butenonitrile but-3-enenitrile CH2=CHCH2CN Propene-3-nitrile Vinyl-acetonitrile Vinylacetonitrile C4H5N 67.0892 67.042199165 but-3-enenitrile 3-butenenitrile 109-75-1 C=CCC#N InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 SJNALLRHIVGIBI-UHFFFAOYSA-N belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Nitriles Organic compounds Organic nitrogen compounds Organonitrogen compounds Organic cyanides Aliphatic acyclic compounds Hydrocarbon derivatives Organopnictogen compounds Aliphatic acyclic compound Carbonitrile Hydrocarbon derivative Nitrile Organopnictogen compound logp 0.61 ALOGPS logs -0.44 ALOGPS solubility 2.43e+01 g/l ALOGPS melting_point Mp -87° logp 0.68 ChemAxon iupac but-3-enenitrile ChemAxon average_mass 67.0892 ChemAxon mono_mass 67.042199165 ChemAxon smiles C=CCC#N ChemAxon formula C4H5N ChemAxon inchi InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 ChemAxon inchikey SJNALLRHIVGIBI-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 20.9 ChemAxon polarizability 7.27 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14441 Specdb::CMs 27926 Specdb::CMs 28753 Specdb::CMs 28787 Specdb::CMs 100721 Specdb::CMs 100722 Specdb::CMs 100723 Specdb::CMs 164519 Specdb::MsIr 4359 Specdb::MsIr 4360 Specdb::MsMs 85107 Specdb::MsMs 85108 Specdb::MsMs 85109 Specdb::MsMs 147126 Specdb::MsMs 147127 Specdb::MsMs 147128 Specdb::MsMs 3038960 Specdb::MsMs 3038961 Specdb::MsMs 3038962 Specdb::MsMs 3101918 Specdb::MsMs 3101919 Specdb::MsMs 3101920 Specdb::NmrOneD 163509 Specdb::NmrOneD 163510 Specdb::NmrOneD 163511 Specdb::NmrOneD 163512 Specdb::NmrOneD 163513 Specdb::NmrOneD 163514 Specdb::NmrOneD 163515 Specdb::NmrOneD 163516 Specdb::NmrOneD 163517 Specdb::NmrOneD 163518 Specdb::NmrOneD 163519 Specdb::NmrOneD 163520 Specdb::NmrOneD 163521 Specdb::NmrOneD 163522 Specdb::NmrOneD 163523 Specdb::NmrOneD 163524 Specdb::NmrOneD 163525 Specdb::NmrOneD 163526 Specdb::NmrOneD 163527 Specdb::NmrOneD 163528 HMDB31323 #<Reference:0x000055ce32a637d0> Brassicas Unknown generic 3705 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715