1.0 2010-04-08 22:13:00 UTC 2018-05-28 19:00:06 UTC FDB017295 1-Isopropyl citrate Sequestrant, antioxidant, solvent and vehicle in margarine manuf. 1-Isopropyl citrate Monoisopropyl citrate C9H14O7 234.2033 234.073952802 2-hydroxy-2-[2-oxo-2-(propan-2-yloxy)ethyl]butanedioic acid citric acid, isopropyl ester 1321-57-9 CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14) SKHXHUZZFVMERR-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 Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol Tricarboxylic acid or derivatives logp -0.74 ALOGPS logs -0.30 ALOGPS solubility 1.17e+02 g/l ALOGPS logp -0.4 ChemAxon pka_strongest_acidic 3.42 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2-hydroxy-2-[2-oxo-2-(propan-2-yloxy)ethyl]butanedioic acid ChemAxon average_mass 234.2033 ChemAxon mono_mass 234.073952802 ChemAxon smiles CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O ChemAxon formula C9H14O7 ChemAxon inchi InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14) ChemAxon inchikey SKHXHUZZFVMERR-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 49.56 ChemAxon polarizability 21.39 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45801 Specdb::MsMs 45802 Specdb::MsMs 45803 Specdb::MsMs 134325 Specdb::MsMs 134326 Specdb::MsMs 134327 Specdb::MsMs 2834502 Specdb::MsMs 2834503 Specdb::MsMs 2834504 Specdb::MsMs 2870519 Specdb::MsMs 2870520 Specdb::MsMs 2870521 Specdb::CMs 16659 Specdb::CMs 42827 Specdb::CMs 148470 Specdb::NmrOneD 113478 Specdb::NmrOneD 113479 Specdb::NmrOneD 113480 Specdb::NmrOneD 113481 Specdb::NmrOneD 113482 Specdb::NmrOneD 113483 Specdb::NmrOneD 113484 Specdb::NmrOneD 113485 Specdb::NmrOneD 113486 Specdb::NmrOneD 113487 Specdb::NmrOneD 113488 Specdb::NmrOneD 113489 Specdb::NmrOneD 113490 Specdb::NmrOneD 113491 Specdb::NmrOneD 113492 Specdb::NmrOneD 113493 Specdb::NmrOneD 113494 Specdb::NmrOneD 113495 Specdb::NmrOneD 113496 Specdb::NmrOneD 113497 HMDB32438 #<Reference:0x000055ce31de9130>