1.0 2010-04-08 22:09:47 UTC 2025-11-18 23:30:29 UTC FDB011713 (3R,7R)-1,3,7-Octanetriol Constituent of apples. (3R,7R)-1,3,7-Octanetriol is found in pomes. C8H18O3 162.2267 162.125594442 octane-1,3,7-triol octane-1,3,7-triol 217650-11-8 CC(O)CCCC(O)CCO InChI=1S/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3 NGACGNKKNNNNHK-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Fatty alcohols Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic acyclic compounds Hydrocarbon derivatives Polyols Primary alcohols Secondary alcohols Alcohol Aliphatic acyclic compound Fatty alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol logp 0.04 ALOGPS logs -0.15 ALOGPS solubility 1.14e+02 g/l ALOGPS logp -0.34 ChemAxon pka_strongest_acidic 15.11 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac octane-1,3,7-triol ChemAxon average_mass 162.2267 ChemAxon mono_mass 162.125594442 ChemAxon smiles CC(O)CCCC(O)CCO ChemAxon formula C8H18O3 ChemAxon inchi InChI=1S/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3 ChemAxon inchikey NGACGNKKNNNNHK-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 43.91 ChemAxon polarizability 18.77 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14106 Specdb::CMs 43391 Specdb::CMs 149673 Specdb::NmrOneD 121098 Specdb::NmrOneD 121099 Specdb::NmrOneD 121100 Specdb::NmrOneD 121101 Specdb::NmrOneD 121102 Specdb::NmrOneD 121103 Specdb::NmrOneD 121104 Specdb::NmrOneD 121105 Specdb::NmrOneD 121106 Specdb::NmrOneD 121107 Specdb::NmrOneD 121108 Specdb::NmrOneD 121109 Specdb::NmrOneD 121110 Specdb::NmrOneD 121111 Specdb::NmrOneD 121112 Specdb::NmrOneD 121113 Specdb::NmrOneD 121114 Specdb::NmrOneD 121115 Specdb::NmrOneD 121116 Specdb::NmrOneD 121117 Specdb::MsMs 105150 Specdb::MsMs 105151 Specdb::MsMs 105152 Specdb::MsMs 171594 Specdb::MsMs 171595 Specdb::MsMs 171596 Specdb::MsMs 2341527 Specdb::MsMs 2341528 Specdb::MsMs 2341529 Specdb::MsMs 2594617 Specdb::MsMs 2594618 Specdb::MsMs 2594619 HMDB0033625 Pomes Unknown generic