1.0 2010-04-08 22:10:24 UTC 2019-11-26 03:07:47 UTC FDB012876 Acetoxyacetone Maillard product. Acetoxyacetone is found in pineapple. 1-(Acetyloxy)-2-propanone 1-Acetoxy-2-propanone 1-Acetoxy-propan-2-one 1-Acetoxyacetone 1-Acetyloxy-propan-2-one 1-Hydroxy-2-propanone acetate 2-Oxopropyl acetate 2-Propanone, 1-(acetyloxy)- 2-Propanone, 1-hydroxy-, acetate 2-Propanone, 1-hydroxy-, acetate (8CI) ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE Acetol acetate Acetonyl acetate acetoxy-2-propanone Acetoxyacetone Acetoxypropanone Acetylmethyl acetate O-acetylacetol C5H8O3 116.1152 116.047344122 2-oxopropyl acetate 2-propanone, 1-(acetyloxy)- 592-20-1 CC(=O)COC(C)=O InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 DBERHVIZRVGDFO-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). Alpha-acyloxy ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Carboxylic acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha-acyloxy ketone Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide logp -0.27 ALOGPS logs 0.11 ALOGPS solubility 1.49e+02 g/l ALOGPS logp -0.27 ChemAxon pka_strongest_acidic 17.51 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-oxopropyl acetate ChemAxon average_mass 116.1152 ChemAxon mono_mass 116.047344122 ChemAxon smiles CC(=O)COC(C)=O ChemAxon formula C5H8O3 ChemAxon inchi InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 ChemAxon inchikey DBERHVIZRVGDFO-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 27.05 ChemAxon polarizability 11.36 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6630 Specdb::MsIr 6631 Specdb::CMs 13769 Specdb::CMs 29156 Specdb::CMs 101642 Specdb::CMs 165885 Specdb::MsMs 53748 Specdb::MsMs 53749 Specdb::MsMs 53750 Specdb::MsMs 141543 Specdb::MsMs 141544 Specdb::MsMs 141545 Specdb::MsMs 2763958 Specdb::MsMs 2763959 Specdb::MsMs 2763960 Specdb::MsMs 2940992 Specdb::MsMs 2940993 Specdb::MsMs 2940994 Specdb::NmrOneD 126378 Specdb::NmrOneD 126379 Specdb::NmrOneD 126380 Specdb::NmrOneD 126381 Specdb::NmrOneD 126382 Specdb::NmrOneD 126383 Specdb::NmrOneD 126384 Specdb::NmrOneD 126385 Specdb::NmrOneD 126386 Specdb::NmrOneD 126387 Specdb::NmrOneD 126388 Specdb::NmrOneD 126389 Specdb::NmrOneD 126390 Specdb::NmrOneD 126391 Specdb::NmrOneD 126392 Specdb::NmrOneD 126393 Specdb::NmrOneD 126394 Specdb::NmrOneD 126395 Specdb::NmrOneD 126396 Specdb::NmrOneD 126397 HMDB34466 #<Reference:0x000055ce332a62f8> Pineapple Type 1 specific Ananas comosus 4615 buttery fruity