1.0 2010-04-08 22:09:50 UTC 2019-11-26 03:05:26 UTC FDB011799 Acetoin Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Flavouring ingredient. [DFC] Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is used as a food flavoring (in baked goods) and a fragrance. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe. [Wikipedia]. (R)-2-Acetoin (R)-3-Hydroxybutan-2-one (R)-Dimethylketol (S)-2-Acetoin 1-Hydroxyethyl methyl ketone 2-Acetoin 2-Butanol-3-one 2-Hydroxy-3-butanone 2-Hydroxy-3-oxobutane 2,3-Butanolone 3-Hydroxy-2-butanone 3-Hydroxybutan-2-one 3-Hydroxyl-2-butanone Acetoin Acetoine Acetylmethylcarbinol b-Oxobutane beta-oxobutane Butan-2-one 3-hydroxy Dimethylketol FEMA 2008 g-Hydroxy-b-oxobutane gamma-Hydroxy-beta-oxobutane gamma-hydroxy-beta;-oxobutane Methylacetylcarbinol γ-hydroxy-β-oxobutane C4H8O2 88.1051 88.0524295 3-hydroxybutan-2-one acetoin 513-86-0 CC(O)C(C)=O InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 ROWKJAVDOGWPAT-UHFFFAOYSA-N belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Acyloins Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Alpha-hydroxy ketones Hydrocarbon derivatives Organic oxides Secondary alcohols Acyloin Alcohol Aliphatic acyclic compound Alpha-hydroxy ketone Hydrocarbon derivative Ketone Organic oxide Secondary alcohol Oxygenated hydrocarbons acetoin methyl ketone Liquid logp -0.66 ALOGPS logs 0.73 ALOGPS solubility 4.73e+02 g/l ALOGPS melting_point 15 oC logp -0.14 ChemAxon pka_strongest_acidic 13.72 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 3-hydroxybutan-2-one ChemAxon average_mass 88.1051 ChemAxon mono_mass 88.0524295 ChemAxon smiles CC(O)C(C)=O ChemAxon formula C4H8O2 ChemAxon inchi InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 ChemAxon inchikey ROWKJAVDOGWPAT-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 22.39 ChemAxon polarizability 9.14 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1627 Specdb::CMs 20865 Specdb::CMs 29430 Specdb::CMs 38554 Specdb::CMs 99801 Specdb::CMs 132900 Specdb::CMs 140634 Specdb::MsIr 1904 Specdb::MsIr 1905 Specdb::MsIr 1906 Specdb::NmrTwoD 1874 Specdb::MsMs 2218 Specdb::MsMs 2219 Specdb::MsMs 2220 Specdb::MsMs 5865 Specdb::MsMs 7067 Specdb::MsMs 7068 Specdb::MsMs 7069 Specdb::MsMs 13739 Specdb::MsMs 13740 Specdb::MsMs 13741 Specdb::MsMs 2252531 Specdb::MsMs 2253939 Specdb::MsMs 2290713 Specdb::MsMs 2290714 Specdb::MsMs 2290715 Specdb::MsMs 2644881 Specdb::MsMs 2644882 Specdb::MsMs 2644883 Specdb::NmrOneD 1939 Specdb::NmrOneD 3890 Specdb::NmrOneD 4163 Specdb::NmrOneD 135420 Specdb::NmrOneD 135421 Specdb::NmrOneD 135422 Specdb::NmrOneD 135423 Specdb::NmrOneD 135424 Specdb::NmrOneD 135425 Specdb::NmrOneD 135426 Specdb::NmrOneD 135427 Specdb::NmrOneD 135428 Specdb::NmrOneD 135429 Specdb::NmrOneD 135430 Specdb::NmrOneD 135431 Specdb::NmrOneD 135432 Specdb::NmrOneD 135433 Specdb::NmrOneD 135434 Specdb::NmrOneD 135435 Specdb::NmrOneD 135436 Specdb::NmrOneD 135437 Specdb::NmrOneD 135438 Specdb::NmrOneD 135439 Specdb::NmrOneD 166336 Specdb::NmrOneD 166562 HMDB03243 15688 #<Reference:0x000055ce315adca0> #<Reference:0x000055ce315adae8> #<Reference:0x000055ce315ad930> #<Reference:0x000055ce315ad778> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Asparagus Type 1 specific Asparagus officinalis 4686 Beer Type 2 specific 0.146667 0.42 0.007 mg/100 g Bilberry Type 1 specific Vaccinium myrtillus 180763 Black tea Type 1 Blackberry Type 1 specific Rubus Breakfast cereal Type 2 specific Carrot Type 1 specific Daucus carota ssp. sativus 79200 Cereals and cereal products Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Coconut Type 1 specific Cocos nucifera 13894 Coffee and coffee products Unknown generic Corn Type 1 specific Zea mays 4577 0.0 0.0 0.0 mg/100 g Evergreen blackberry Type 1 specific Rubus laciniatus Fig Type 1 specific Ficus carica 3494 Fruits Unknown generic Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green bell pepper Type 1 specific Capsicum annuum 4072 Green onion Type 1 Green tea Type 1 Herbal tea Type 1 Milk and milk products Unknown generic Mung bean Type 1 specific Vigna radiata 157791 Onion-family vegetables Unknown generic Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Pomes Unknown generic Red bell pepper Type 1 specific Capsicum annuum 4072 Red onion Type 1 Red raspberry Type 1 specific Rubus idaeus 32247 Red tea Type 1 Red wine Type 2 12.633333 21.3 6.6 mg/100 g Robusta coffee Type 1 specific Coffea canephora 49390 Soy bean Type 1 specific Glycine max 3847 Spearmint Type 1 specific Mentha spicata 29719 Sunflower Type 1 specific Helianthus annuus 4232 Taco Type 2 specific 0.0 0.0 0.0 mg/100 g Tea Type 1 specific Camellia sinensis 4442 Tortilla Type 2 specific 0.0 0.0 0.0 mg/100 g Tortilla chip Type 2 specific Welsh onion Type 1 specific Allium fistulosum 35875 White wine Type 2 0.0 0.0 0.0 Yellow bell pepper Type 1 specific Capsicum annuum 4072 butter buttery cream creamy dairy fatty milky sweet