1.0 2010-04-08 22:07:57 UTC 2025-11-18 23:07:21 UTC FDB008157 Heptanenitrile Heptanenitrile 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. Heptanenitrile can be found in kohlrabi, which makes heptanenitrile a potential biomarker for the consumption of this food product. 1-Cyanohexane 1-Heptanonitrile CNX Enanthonitrile Heptane nitrile Heptane-1-nitrile Heptanenitrile Heptanonitrile Heptyl nitrile Hexyl cyanide N-heptanenitrile N-hexyl cyanide C7H13N 111.1848 111.104799421 heptanenitrile heptanenitrile 629-08-3 CCCCCCC#N InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 SDAXRHHPNYTELL-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 2.20 ALOGPS logs -1.44 ALOGPS solubility 4.00e+00 g/l ALOGPS logp 2.31 ChemAxon iupac heptanenitrile ChemAxon average_mass 111.1848 ChemAxon mono_mass 111.104799421 ChemAxon smiles CCCCCCC#N ChemAxon formula C7H13N ChemAxon inchi InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 ChemAxon inchikey SDAXRHHPNYTELL-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 34.65 ChemAxon polarizability 14.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 100161 Specdb::MsMs 100162 Specdb::MsMs 100163 Specdb::MsMs 165411 Specdb::MsMs 165412 Specdb::MsMs 165413 Specdb::MsMs 3604691 Specdb::MsMs 3604692 Specdb::MsMs 3604693 Specdb::MsMs 3604694 Specdb::MsMs 3604695 Specdb::MsMs 3604696 121059 Corn Type 1 specific Zea mays 4577 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 0.004 0.004 0.004 mg/100 g