1.0 2010-04-08 22:13:00 UTC 2015-07-20 23:37:23 UTC FDB017296 2-Isopropyl citrate Sequestrant and antioxidant for margarine and other foodstuffs. Plasticiser for food contact packaging 2-Isopropyl citrate C9H14O7 234.2033 234.073952802 3-hydroxy-3-[(propan-2-yloxy)carbonyl]pentanedioic acid 3-hydroxy-3-(isopropoxycarbonyl)pentanedioic acid 83966-24-9 CC(C)OC(=O)C(O)(CC(O)=O)CC(O)=O InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13) VRBUFFFVTDWWMY-UHFFFAOYSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol Tricarboxylic acid or derivatives logp -0.75 ALOGPS logs -0.29 ALOGPS solubility 1.21e+02 g/l ALOGPS melting_point Mp 126-128° logp -0.4 ChemAxon pka_strongest_acidic 3.6 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-hydroxy-3-[(propan-2-yloxy)carbonyl]pentanedioic acid ChemAxon average_mass 234.2033 ChemAxon mono_mass 234.073952802 ChemAxon smiles CC(C)OC(=O)C(O)(CC(O)=O)CC(O)=O ChemAxon formula C9H14O7 ChemAxon inchi InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13) ChemAxon inchikey VRBUFFFVTDWWMY-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 49.56 ChemAxon polarizability 21.44 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22489 Specdb::CMs 45664 Specdb::CMs 162679 Specdb::MsMs 55092 Specdb::MsMs 55093 Specdb::MsMs 55094 Specdb::MsMs 122955 Specdb::MsMs 122956 Specdb::MsMs 122957 Specdb::MsMs 2325165 Specdb::MsMs 2325166 Specdb::MsMs 2325167 Specdb::MsMs 2610044 Specdb::MsMs 2610045 Specdb::MsMs 2610046 Specdb::NmrOneD 24822 Specdb::NmrOneD 24823 Specdb::NmrOneD 24824 Specdb::NmrOneD 24825 Specdb::NmrOneD 24826 Specdb::NmrOneD 24827 Specdb::NmrOneD 24828 Specdb::NmrOneD 24829 Specdb::NmrOneD 24830 Specdb::NmrOneD 24831 Specdb::NmrOneD 24832 Specdb::NmrOneD 24833 Specdb::NmrOneD 24834 Specdb::NmrOneD 24835 Specdb::NmrOneD 24836 Specdb::NmrOneD 24837 Specdb::NmrOneD 24838 Specdb::NmrOneD 24839 Specdb::NmrOneD 24840 Specdb::NmrOneD 24841 HMDB38083 #<Reference:0x000055ce306db178>