1.0 2010-04-08 22:06:11 UTC 2025-11-18 22:55:50 UTC FDB004309 3-Methylbutanonitrile 3-methylbutanonitrile, also known as iso(vl), is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 3-methylbutanonitrile can be found in kohlrabi, which makes 3-methylbutanonitrile a potential biomarker for the consumption of this food product. C5H9N 83.134 83.073499294 3-methylbutanenitrile butanenitrile, 3-methyl- CC(C)CC#N InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 QHDRKFYEGYYIIK-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 1.07 ALOGPS logs -0.59 ALOGPS solubility 2.12e+01 g/l ALOGPS logp 1.27 ChemAxon iupac 3-methylbutanenitrile ChemAxon average_mass 83.134 ChemAxon mono_mass 83.073499294 ChemAxon smiles CC(C)CC#N ChemAxon formula C5H9N ChemAxon inchi InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 ChemAxon inchikey QHDRKFYEGYYIIK-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 25.4 ChemAxon polarizability 9.94 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83124 Specdb::MsMs 83125 Specdb::MsMs 83126 Specdb::MsMs 144651 Specdb::MsMs 144652 Specdb::MsMs 144653 Specdb::MsMs 3600251 Specdb::MsMs 3600252 Specdb::MsMs 3600253 Specdb::MsMs 3600254 Specdb::MsMs 3600255 Specdb::MsMs 3600256 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.004 0.004 0.004 mg/100 g