1.0 2010-04-08 22:09:50 UTC 2019-11-26 03:05:28 UTC FDB011808 Acetoin acetate Present in pineapple, paw paw, arctic bramble, red wine, cocoa and roast chicken. Flavouring ingredient. Acetoin acetate is found in many foods, some of which are alcoholic beverages, animal foods, fruits, and cocoa and cocoa products. 2-Acetoxy-3-butanone 2-Butanon-3-ol, acetate 2-Ketobutan-3-yl acetate 3-(Acetyloxy)-2-butanone 3-Acetoxy-2-butanone 3-oxo-2-Butyl acetate FEMA 3526 C6H10O3 130.1418 130.062994186 3-oxobutan-2-yl acetate 3-oxobutan-2-yl acetate 4906-24-5 CC(OC(C)=O)C(C)=O InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 ZKPTYCJWRHHBOW-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 0.19 ALOGPS logs -0.35 ALOGPS solubility 5.87e+01 g/l ALOGPS logp 0.3 ChemAxon pka_strongest_acidic 17.63 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-oxobutan-2-yl acetate ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CC(OC(C)=O)C(C)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 ChemAxon inchikey ZKPTYCJWRHHBOW-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 31.54 ChemAxon polarizability 13.02 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6203 Specdb::MsIr 6204 Specdb::CMs 14291 Specdb::CMs 29155 Specdb::CMs 101362 Specdb::CMs 169202 Specdb::NmrOneD 121638 Specdb::NmrOneD 121639 Specdb::NmrOneD 121640 Specdb::NmrOneD 121641 Specdb::NmrOneD 121642 Specdb::NmrOneD 121643 Specdb::NmrOneD 121644 Specdb::NmrOneD 121645 Specdb::NmrOneD 121646 Specdb::NmrOneD 121647 Specdb::NmrOneD 121648 Specdb::NmrOneD 121649 Specdb::NmrOneD 121650 Specdb::NmrOneD 121651 Specdb::NmrOneD 121652 Specdb::NmrOneD 121653 Specdb::NmrOneD 121654 Specdb::NmrOneD 121655 Specdb::NmrOneD 121656 Specdb::NmrOneD 121657 Specdb::MsMs 64134 Specdb::MsMs 64135 Specdb::MsMs 64136 Specdb::MsMs 121200 Specdb::MsMs 121201 Specdb::MsMs 121202 Specdb::MsMs 2742646 Specdb::MsMs 2742647 Specdb::MsMs 2742648 Specdb::MsMs 2940086 Specdb::MsMs 2940087 Specdb::MsMs 2940088 HMDB33698 #<Reference:0x000055ce331e62f0> Alcoholic beverages Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fruits Unknown generic buttery creamy pungent sweet