1.0 2010-04-08 22:08:03 UTC 2020-02-24 19:10:54 UTC FDB008375 (±)-Glycerol 1,2-diacetate Solv.; used for decaffeinating coffee. 1,2-Diacetin 1,2-Diacetylglycerol 1,2-diacylglycerol 1,2,3-Propanetriol, 1,2-diacetate Glycerol 1,2-diacetate C7H12O5 176.1672 176.068473494 1-(acetyloxy)-3-hydroxypropan-2-yl acetate 1,2,3-propanetriol, diacetate 101364-64-1 CC(=O)OCC(CO)OC(C)=O InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3 UXDDRFCJKNROTO-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. 1,2-diacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols 1,2-acyl-sn-glycerol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol logp -0.30 ALOGPS logs -0.30 ALOGPS solubility 8.91e+01 g/l ALOGPS logp -0.96 ChemAxon pka_strongest_acidic 14.58 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-(acetyloxy)-3-hydroxypropan-2-yl acetate ChemAxon average_mass 176.1672 ChemAxon mono_mass 176.068473494 ChemAxon smiles CC(=O)OCC(CO)OC(C)=O ChemAxon formula C7H12O5 ChemAxon inchi InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3 ChemAxon inchikey UXDDRFCJKNROTO-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 38.82 ChemAxon polarizability 16.82 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 582082 Specdb::MsMs 582083 Specdb::MsMs 582084 Specdb::MsMs 2283766 Specdb::MsMs 2283767 Specdb::MsMs 2283768 Specdb::MsMs 2383298 Specdb::MsMs 2383299 Specdb::MsMs 2383300 Specdb::MsMs 2705207 Specdb::MsMs 2705208 Specdb::MsMs 2705209 Specdb::MsMs 3002908 Specdb::MsMs 3002909 Specdb::MsMs 3002910 Specdb::NmrOneD 165489 Specdb::NmrOneD 165490 Specdb::NmrOneD 165491 Specdb::NmrOneD 165492 Specdb::NmrOneD 165493 Specdb::NmrOneD 165494 Specdb::NmrOneD 165495 Specdb::NmrOneD 165496 Specdb::NmrOneD 165497 Specdb::NmrOneD 165498 Specdb::NmrOneD 165499 Specdb::NmrOneD 165500 Specdb::NmrOneD 165501 Specdb::NmrOneD 165502 Specdb::NmrOneD 165503 Specdb::NmrOneD 165504 Specdb::NmrOneD 165505 Specdb::NmrOneD 165506 Specdb::NmrOneD 165507 Specdb::NmrOneD 165508 Specdb::CMs 2686 Specdb::CMs 27487 Specdb::CMs 42589 Specdb::CMs 100936 Specdb::CMs 149102 Specdb::MsIr 4868 Specdb::MsIr 4869 Specdb::MsIr 4870 HMDB31712 #<Reference:0x000055ce3229c510> Milk (Cow) Type 2 specific