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Diacetyl

PubChem CID: 650

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Compound Synonyms 2,3-butanedione, diacetyl, biacetyl, Butane-2,3-dione, 431-03-8, Butanedione, dimethylglyoxal, dimethyl diketone, 2,3-diketobutane, Dimethyl glyoxal, 2,3-Butadione, butadione, 2,3-dioxobutane, Glyoxal, dimethyl-, Diacetyl (natural), 2,3-butandione, FEMA No. 2370, Butan-2,3-dione, CCRIS 827, HSDB 297, NSC 8750, 2,3-Butanedione-13C2, MFCD00008756, UN2346, AI3-03313, 2,3 butandione, EINECS 207-069-8, UNII-K324J5K4HM, BRN 0605398, Buta-2,3-dione, K324J5K4HM, DTXSID6021583, CHEBI:16583, DIACETYL [FHFI], DIACETYL [HSDB], DIACETYL [FCC], DIACETYL [MI], NSC-8750, (CH3CO)2, DTXCID701583, 4-01-00-03644 (Beilstein Handbook Reference), butanodiona, Diketobutane, Dimethyldiketone, 2.3-butanedione, 2,3 Butanedione, 2,3butanedione, 2,3Diketobutane, 2,3Dioxobutane, butane 2, butane-2, Glyoxal, dimethyl, Biacetyl, BDM, 2,3Butadione, Butanedione (DOT), Butanodiona (Spanish), Butanedione [UN2346] [Flammable liquid], Lopac-D-3634, Butanedione [UN2346], 2,3-Butanedione, 97%, Lopac0_000387, Diacetyl, natural, >=95%, WLN: 1VV1, CHEMBL365809, SGCUT00113, 2,3-Butanedione (8CI,9CI), BDBM22725, NSC8750, HMS3261M15, to_000005, Tox21_201218, Tox21_500387, LMFA12000012, 2,3-Butanedione, analytical standard, AKOS000118816, Diacetyl 1000 microg/mL in Methanol, CCG-204481, LP00387, SDCCGSBI-0050374.P002, NCGC00015336-01, NCGC00015336-02, NCGC00015336-03, NCGC00015336-04, NCGC00015336-05, NCGC00015336-06, NCGC00015336-07, NCGC00090746-01, NCGC00090746-02, NCGC00090746-03, NCGC00258770-01, NCGC00261072-01, CAS-431-03-8, DB-003226, B0682, Butanedione [UN2346] [Flammable liquid], EU-0100387, NS00003558, EN300-19494, C00741, D 3634, W18292, A826155, Q408916, SR-01000075811, SR-01000075811-1, DEE64962-0BD5-454C-8BDA-FDBD33C47181, F0001-1188, Flavor and Extract Manufacturers' Association No. 2370, 2,3-butanedione, 2,3-butadione, 2,3-diketobutane, dimethyl diketone, dimethylglyoxal, glyoxal, dimethyl-, BUO
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CC=O)C=O)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Constituent of butter, formed during fermentation. A common constituent of plant oils, production of breakdown of carbohydrates. Flavouring additive used in food industryand is also present in apple, orange, plum, okra, walnut, Bourbon vanilla, clary sage, soybean, coffee, honey, rose wine, port wine, cocoa and scallop Beer sometimes undergoes a diacetyl rest, in which its temperature is raised slightly for two or three days after fermentation is complete, to allow the yeast to absorb the diacetyl it produced earlier in the fermentation cycle. The makers of some wines, such as chardonnay, deliberately promote the production of diacetyl because of the feel and flavor it imparts. It is present in many California chardonnays known as "Butter Bombs," although there is a growing trend back toward the more traditional French styles.[citation needed], Diacetyl (IUPAC systematic name: butanedione or 2,3-butanedione) is a natural byproduct of fermentation. It is a vicinal diketone (two C=O groups, side-by-side) with the molecular formula C4H6O2. Diacetyl occurs naturally in alcoholic beverages and is added to some foods to impart a buttery flavor., Diacetyl is a natural by-product of secondary or malolactic fermentation. It is a vicinal diketone (two C=O groups, side-by-side) with the molecular formula C4H6O2., Carrier of aroma of butter, vinegar, coffee, and other foods., Beer sometimes undergoes a diacetyl rest, which entails waiting two or three days after fermentation is complete, to allow the yeast to absorb the diacetyl it produced earlier in the fermentation cycle. The makers of some wines, such as chardonnay, deliberately promote the production of diacetyl because of the feel and flavors it imparts. 2,3-Butanedione is found in many foods, some of which are capers, linden, sweet marjoram, and brazil nut.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 71.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00748, P23141, P12337, P22303, P06276, P16473, P0A6C1, P08482, P40225, P97697, Q96KQ7, P83916, Q16236, P21687, P15289, P16638, P0DTD1, n.a.
Iupac Name butane-2,3-dione
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Target Id NPT210, NPT96
Xlogp -1.3
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C4H6O2
Prediction Swissadme 0.0
Inchi Key QSJXEFYPDANLFS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs 0.635
Rotatable Bond Count 1.0
State Liquid
Logd -0.07
Synonyms (CH3CO)2, 2,3 Butandione (Diacetyl), 2,3 Butanedione, 2,3-Butadione, 2,3-Butandione, 2,3-Butanedione (8CI,9CI), 2,3-butanedione (diacetal), 2,3-Butanedione (Diacetyl), 2,3-butanodione, 2,3-Diketobutane, 2,3-Dioxobutane, Acetoacetaldehyde, Biacetyl, buta-2,3-dione, Butadione, Butan-2,3-dione, Butan-2,3-dione (diacetyl), Butanal, 3-oxo-, Butane-2,3-dione, Butane-2,3-dione (diacetyl), Butanedione, Butanedione (diacetyl), Butanedione [UN2346], Butanedione [UN2346] [Flammable liquid], Diacetyl, Diketobutane, Dimethyl diketone, Dimethyl glyoxal, Dimethyldiketone, Dimethylglyoxal, Dotriacontane, FEMA 2370, Glyoxal, dimethyl-, 2,3-Butanedione, 2,3-butanedione, 23-bu,tanedione, butane-2,3-dione, butanedione, diacetyl
Substituent Name Alpha-diketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Highly soluble
Functional Groups CC(=O)C(C)=O
Compound Name Diacetyl
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 86.0368
Formal Charge 0.0
Monoisotopic Mass 86.0368
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 86.09
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol 0.5364420000000001
Inchi InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Smiles CC(=O)C(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alpha-diketones
Np Classifier Superclass Fatty acyls

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