1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:17:59 UTC FDB019884 Pentanenitrile Constituent of various Brassica subspecies Pentanenitrile is found in brassicas. 1-Butyl cyanide 1-Cyano-butane 1-Cyanobutane Butane, 1-cyano- Butyl cyanide N-Butyl cyanide N-Pentanenitrile N-Valeronitrile Pentanenitrile, 9CI Pentanonitrile Valeronitrile, 8CI C5H9N 83.1317 83.073499293 pentanenitrile valeronitrile 110-59-8 CCCCC#N InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 RFFFKMOABOFIDF-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 a small molecule Liquid logp 1.10 ALOGPS logs -0.62 ALOGPS solubility 1.99e+01 g/l ALOGPS melting_point -96.2 oC logp 1.42 ChemAxon iupac pentanenitrile ChemAxon average_mass 83.1317 ChemAxon mono_mass 83.073499293 ChemAxon smiles CCCCC#N ChemAxon formula C5H9N ChemAxon inchi InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 ChemAxon inchikey RFFFKMOABOFIDF-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 25.45 ChemAxon polarizability 10.12 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20900 Specdb::CMs 27671 Specdb::CMs 102051 Specdb::CMs 150446 Specdb::NmrOneD 38742 Specdb::NmrOneD 38743 Specdb::NmrOneD 38744 Specdb::NmrOneD 38745 Specdb::NmrOneD 38746 Specdb::NmrOneD 38747 Specdb::NmrOneD 38748 Specdb::NmrOneD 38749 Specdb::NmrOneD 38750 Specdb::NmrOneD 38751 Specdb::NmrOneD 38752 Specdb::NmrOneD 38753 Specdb::NmrOneD 38754 Specdb::NmrOneD 38755 Specdb::NmrOneD 38756 Specdb::NmrOneD 38757 Specdb::NmrOneD 38758 Specdb::NmrOneD 38759 Specdb::NmrOneD 38760 Specdb::NmrOneD 38761 Specdb::MsIr 8725 Specdb::MsIr 8726 Specdb::MsMs 51264 Specdb::MsMs 51265 Specdb::MsMs 51266 Specdb::MsMs 137961 Specdb::MsMs 137962 Specdb::MsMs 137963 Specdb::MsMs 2790263 Specdb::MsMs 2790264 Specdb::MsMs 2790265 Specdb::MsMs 2915276 Specdb::MsMs 2915277 Specdb::MsMs 2915278 HMDB40173 #<Reference:0x00007f08df4d0c30> Brassicas Unknown generic 3705 Corn Type 1 specific Zea mays 4577