Acetoin
PubChem CID: 179
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| Compound Synonyms | acetoin, 3-hydroxy-2-butanone, 513-86-0, 3-hydroxybutan-2-one, Acetyl methyl carbinol, acetylmethylcarbinol, Dimethylketol, 2-Butanone, 3-hydroxy-, 2,3-Butanolone, 2-Hydroxy-3-butanone, 1-Hydroxyethyl methyl ketone, Acetoin (natural), Methanol, acetylmethyl-, Acethoin, gamma-Hydroxy-beta-oxobutane, 3-hydroxyl-2-butanone, FEMA No. 2008, 2-Acetoin, CCRIS 2918, HSDB 974, 2-Butanol-3-one, NSC 7609, Butan-2-ol-3-one, acetoine, 2-hydroxy-3-oxobutane, (+/-)-Acetoin, beta-oxobutane, b-oxobutane, Acetoin dimer, .gamma.-Hydroxy-.beta.-oxobutane, DL-Acetoin, AI3-03314, UNII-BG4D34CO2H, EINECS 208-174-1, BG4D34CO2H, UN2621, 3-Oxo-2-butanol, BRN 0385636, 51555-24-9, ACETOIN MONOMER, DI-METHYLKETOL, DTXSID0024399, Methanol, acetylmethyl, (+/-)-3-Hydroxybutan-2-one, ACETOIN (DIMER), ACETOIN [FHFI], ACETOIN [HSDB], NSC-7609, ACETOIN [MI], ACETOIN (MONOMER), MFCD00004521, Butan-2-one, 3-hydroxy-, DTXCID304399, ACETOIN (DIMER) [FCC], CHEBI:15688, ACETOIN (MONOMER) [FCC], 2-01-00-00870 (Beilstein Handbook Reference), UN 2621, Acetoin (~90%), 3H-2B butanone, 1-Hydroxethyl methyl ketone, acetylmethyl-, 2-Butanone, 3-hydroxy-, (R)-, Butan2ol3one, 2Hydroxy3butanone, 3Hydroxy2butanone, 2,3Butanolone, 2Butanone, 3hydroxy, g-Hydroxy-b-oxobutane, 3-hydroxy-2-oxobutane, gammaHydroxybetaoxobutane, 2-butanone, 3-hydroxy, 3-hydroxy-butan-2-one, 3-hydroxy-butane-2-one, 1Hydroxyethyl methyl ketone, Acetoin, analytical standard, (+-)-ACETOIN, Acetoin, >=96%, natural, BUTAN-2-0L-3-ONE, (.+-.)-ACETOIN, CHEMBL3561873, 2-Butanone, 3-hydroxy-, dimer, NSC7609, Acetoin, natural, >=95%, FG, ACETOIN(MAY INCLUDE DIMER), Acetoin, >=96%, FCC, FG, (S)-3-HYDROXY-2-BUTANONE, NSC89727, Tox21_302518, LMFA12000020, NSC-89727, (+-)-3-HYDROXYBUTAN-2-ONE, AKOS000121293, AKOS017278202, FH36652, 2-Butanone, 3-hydroxy- (8CI,9CI), Acetoin, May exist as crystalline dimer, Acetoin (may exist as crystalline dimer), NCGC00256914-01, (.+-.)-3-HYDROXYBUTAN-2-ONE, 2-Butanone, 3-hydroxy-, (.+/-.)-, CAS-513-86-0, PD124062, 3-Hydroxybutan-2-one (may include dimer), DB-003392, H0225, NS00011932, EN300-21639, C00466, D93492, Q223083, Acetyl methyl carbinol [UN2621] [Flammable liquid], 2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL, F0001-1338, 208-174-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CO)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 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]. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxybutan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Superclass | Organooxygen compounds |
| Subclass | Acyloins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROWKJAVDOGWPAT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.675 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | -1.016 |
| Synonyms | (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, Acetyl methyl carbinol, Γ-hydroxy-β-oxobutane, 3H-2b Butanone, (R)-3-Hydroxy-2-butanone, (R)-Acetoin, beta-Oxobutane, 3-h ydrox ybutan-2-one, 3-hy drox ybutan-2-one, 3-hydroxy-2-butanone, 3-hydroxy-2-butanone b, 3-hydroxybutan-2-one, acetoin, acetoin* |
| Substituent Name | Acyloin, Alpha-hydroxy ketone, Secondary alcohol, Ketone, Hydrocarbon derivative, Alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Acetoin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.13125720000000002 |
| Inchi | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 |
| Smiles | CC(C(=O)C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyloins |
| Np Classifier Superclass | Fatty acyls |
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