1.0 2010-04-08 22:13:13 UTC 2019-11-26 03:14:59 UTC FDB017637 xi-3-Methylheptacosane Isolated from hop oil (Humulus lupulus) and orange oil (Citrus sinensis). xi-3-Methylheptacosane is found in alcoholic beverages and citrus. C28H58 394.7601 394.453851856 3-methylheptacosane 3-methylheptacosane CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3 NTRHFQVDDLHZMZ-UHFFFAOYSA-N belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Branched alkanes Organic compounds Hydrocarbons Saturated hydrocarbons Alkanes Aliphatic acyclic compounds Aliphatic acyclic compound Branched alkane Hydrocarbons logp 10.94 ALOGPS logs -8.02 ALOGPS solubility 3.75e-06 g/l ALOGPS logp 12.75 ChemAxon iupac 3-methylheptacosane ChemAxon average_mass 394.7601 ChemAxon mono_mass 394.453851856 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC ChemAxon formula C28H58 ChemAxon inchi InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3 ChemAxon inchikey NTRHFQVDDLHZMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 130.58 ChemAxon polarizability 58.71 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10536 Specdb::CMs 132875 Specdb::CMs 140609 Specdb::MsMs 55662 Specdb::MsMs 55663 Specdb::MsMs 55664 Specdb::MsMs 110862 Specdb::MsMs 110863 Specdb::MsMs 110864 Specdb::MsMs 2820234 Specdb::MsMs 2820235 Specdb::MsMs 2820236 Specdb::MsMs 2857977 Specdb::MsMs 2857978 Specdb::MsMs 2857979 HMDB38308 #<Reference:0x000055ce3096f330> Alcoholic beverages Unknown generic Citrus Unknown generic