1.0 2016-09-30 22:46:36 UTC 2020-04-22 15:08:23 UTC BMDB0001485 BMDB01485 Octane CH3-[CH2]6-CH3 N-Octane N-Oktan Oktan C8H18 114.2285 114.140850576 octane octane 111-65-9 CCCCCCCC InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 TVMXDCGIABBOFY-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 Hydrocarbons a small molecule alkane Liquid melting_point -56.8 °C water_solubility 0.00066 mg/mL logp 5.18 MILLER,MM ET AL. (1985) logp 4.73 ALOGPS logs -4.53 ALOGPS logp 4.02 ChemAxon iupac octane ChemAxon average_mass 114.2285 ChemAxon mono_mass 114.140850576 ChemAxon smiles CCCCCCCC ChemAxon formula C8H18 ChemAxon inchi InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 ChemAxon inchikey TVMXDCGIABBOFY-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 38.61 ChemAxon polarizability 16.42 ChemAxon rotatable_bond_count 5 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::EiMs 1182 Specdb::NmrOneD 1714 Specdb::NmrOneD 2154 Specdb::NmrOneD 2841 Specdb::CMs 18557 Specdb::CMs 27775 Specdb::CMs 27898 Specdb::CMs 28486 Specdb::CMs 29951 Specdb::CMs 99688 Specdb::CMs 99689 Specdb::CMs 99690 Specdb::CMs 99691 Specdb::CMs 150702 Specdb::MsMs 1598 Specdb::MsMs 1599 Specdb::MsMs 1600 Specdb::MsMs 5332 Specdb::MsMs 5333 Specdb::MsMs 5334 Specdb::MsMs 5335 Specdb::MsMs 307147 Specdb::MsMs 307148 Specdb::MsMs 307149 Specdb::MsMs 351016 Specdb::MsMs 351017 Specdb::MsMs 351018 Specdb::MsMs 2262754 Specdb::MsMs 2262755 Specdb::MsMs 2262756 Specdb::MsMs 3080178 Specdb::MsMs 3080179 Specdb::MsMs 3080180 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 C01387 FDB000758 349 C00035857 356 17590 CPD-148 Octane 6270 Lewis, H. F.; Yohe, G. R. The preparation of pure octane. Proceedings of the Iowa Academy of Science (1925), 32 327-8.