1.0 2020-02-10 19:45:37 UTC 2020-04-22 15:54:38 UTC BMDB0063672 BMDB63672 N-Heptane CH3-[CH2]5-CH3 Heptan Dipropyl methane Dipropylmethane Heptane N-Heptane, ion (1+) N-Heptane C7H16 100.2019 100.125200512 heptane heptane 142-82-5 CCCCCCC InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 IMNFDUFMRHMDMM-UHFFFAOYSA-N belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Organic compounds Hydrocarbons Saturated hydrocarbons Alkanes Alkanes Acyclic alkane Aliphatic acyclic compound Alkane Aliphatic acyclic compounds Hydrocarbons a small molecule alkane logp 4.33 ALOGPS logs -4.05 ALOGPS logp 3.58 ChemAxon iupac heptane ChemAxon average_mass 100.2019 ChemAxon mono_mass 100.125200512 ChemAxon smiles CCCCCCC ChemAxon formula C7H16 ChemAxon inchi InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 ChemAxon inchikey IMNFDUFMRHMDMM-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 34.01 ChemAxon polarizability 14.34 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 2246 Specdb::NmrOneD 2941 Specdb::EiMs 688 Specdb::CMs 9426 Specdb::CMs 27897 Specdb::CMs 29164 Specdb::CMs 29950 Specdb::CMs 100783 Specdb::CMs 100784 Specdb::CMs 100785 Specdb::CMs 150687 Specdb::MsMs 45963 Specdb::MsMs 45964 Specdb::MsMs 45965 Specdb::MsMs 143289 Specdb::MsMs 143290 Specdb::MsMs 143291 Specdb::MsMs 2368590 Specdb::MsMs 2368591 Specdb::MsMs 2368592 Specdb::MsMs 2566337 Specdb::MsMs 2566338 Specdb::MsMs 2566339 Muscle Samples have been collected from Heifer cows. Osorio MT, Downey G, Moloney AP, Rohrle FT, Luciano G, Schmidt O, Monahan FJ: Beef authentication using dietary markers: chemometric selection and modelling of significant beef biomarkers using concatenated data from multiple analytical methods. Food Chem. 2013 Dec 1;141(3):2795-801. doi: 10.1016/j.foodchem.2013.05.118. Epub 2013 Jun 5. 23871026 FDB005379 8560 C00038346 8900 43098 CPD-9286 Heptane