1.0 2010-04-08 22:08:23 UTC 2025-11-18 23:14:59 UTC FDB009056 Calcium lignosulfonate It is used as a food additive . Lignin calcium sulfonate Lignosulfonic acid, calcium salt Lime fractionated, spent pulping liquor, precipitate C20H24CaO10S2 528.607 528.043679523 calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate 8061-52-7 [Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2 RYAGRZNBULDMBW-UHFFFAOYSA-L belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Lignans, neolignans and related compounds Organic compounds Lignans, neolignans and related compounds Aromatic homomonocyclic compounds 1-hydroxy-4-unsubstituted benzenoids Alkanesulfonic acids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic calcium salts Organic oxides Organosulfonic acids Phenoxy compounds Sulfonyls 1-hydroxy-4-unsubstituted benzenoid Alkanesulfonic acid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Neolignan skeleton Organic calcium salt Organic oxide Organic oxygen compound Organic salt Organic sulfonic acid or derivatives Organooxygen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenol Phenol ether Phenoxy compound Sulfonyl logp 2.41 ALOGPS logs -4.45 ALOGPS solubility 2.07e-02 g/l ALOGPS logp 1.97 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate ChemAxon average_mass 528.607 ChemAxon mono_mass 528.043679523 ChemAxon smiles [Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O ChemAxon formula C20H24CaO10S2 ChemAxon inchi InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2 ChemAxon inchikey RYAGRZNBULDMBW-UHFFFAOYSA-L ChemAxon polar_surface_area 162.32 ChemAxon refractivity 113.48 ChemAxon polarizability 46.91 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 1 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1253071 Specdb::MsMs 1253072 Specdb::MsMs 1253073 Specdb::MsMs 1368307 Specdb::MsMs 1368308 Specdb::MsMs 1368309 odorless