Compound: acetoin
SMILES: O=C(C(O)C)C
InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N
Synonyms: acetoin, 3-hydroxy-2-butanone, 513-86-0, 3-hydroxybutan-2-one, Dimethylketol, Acetyl methyl carbinol, acetylmethylcarbinol, 2,3-Butanolone, 2-Butanone, 3-hydroxy-, 2-Hydroxy-3-butanone, 1-Hydroxyethyl methyl ketone, Methanol, acetylmethyl-, Acethoin, gamma-Hydroxy-beta-oxobutane, DL-Acetoin, FEMA No. 2008, 2-Acetoin, DTXSID0024399, BG4D34CO2H, NSC-7609, DTXCID304399, CHEBI:15688, 3H-2B butanone, RefChem:108993, 208-174-1, Acetoin (natural), 3-hydroxyl-2-butanone, CCRIS 2918, HSDB 974, .gamma.-Hydroxy-.beta.-oxobutane, NSC 7609, 2-Butanol-3-one, 51555-24-9, AI3-03314, (+/-)-Acetoin, 2-hydroxy-3-oxobutane, MFCD00004521, (+/-)-3-Hydroxybutan-2-one, Acetoin (~90%), Butan-2-ol-3-one, EINECS 208-174-1, UN2621, UNII-BG4D34CO2H, 1-Hydroxethyl methyl ketone, acetoine, BRN 0385636, acetylmethyl-, beta-oxobutane, 2-Butanone, 3-hydroxy-, (R)-, b-oxobutane, Acetoin dimer, 3-Oxo-2-butanol, ACETOIN MONOMER, DI-METHYLKETOL, Methanol, acetylmethyl, 3-hydroxy-2-oxobutane, 2-butanone, 3-hydroxy, 3-hydroxy-butan-2-one, ACETOIN (DIMER), ACETOIN [FHFI], ACETOIN [HSDB], 3-hydroxy-butane-2-one, ACETOIN [MI], ACETOIN (MONOMER), GlyTouCan:G00647EA, Acetoin, analytical standard, Butan-2-one, 3-hydroxy-, SCHEMBL42054, SCHEMBL95817, Acetoin, >=96%, natural, 2-01-00-00870 (Beilstein Handbook Reference), BUTAN-2-0L-3-ONE, SCHEMBL5586687, SCHEMBL6282563, SCHEMBL7778191, ACETOIN (DIMER) [FCC], CHEMBL3561873, SCHEMBL29428472, 2-Butanone, 3-hydroxy-, dimer, ACETOIN (MONOMER) [FCC], NSC7609, Acetoin, natural, >=95%, FG, ACETOIN(MAY INCLUDE DIMER), Acetoin, >=96%, FCC, FG, (S)-3-HYDROXY-2-BUTANONE, G00647EA, NSC89727, Tox21_302518, LMFA12000020, MSK9024-100M, NSC-89727, AKOS000121293, AKOS017278202, MSK9024-1000M, EBC-536079, FH36652, UN 2621, 2-Butanone, 3-hydroxy- (8CI,9CI), Acetoin, May exist as crystalline dimer, Acetoin (may exist as crystalline dimer), NCGC00256914-01, 2-Butanone, 3-hydroxy-, (.+/-.)-, 52217-02-4, CAS-513-86-0, PD124062, 3-Hydroxybutan-2-one (may include dimer), DB-003392, H0225, NS00011932, EN300-21639, C00466, D93492, F449308, Q223083, 3-Hydroxy-2-butanone Solution in Methanol, 100ug/mL, Acetyl methyl carbinol [UN2621]  [Flammable liquid], 2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL, 3-Hydroxy-2-butanone Solution in Methanol, 1000ug/mL, F0001-1338
Theoretical properties:
molecular_formula: C4H8O2
molecular_weight: 88.11 g/mol
exact_mass: 88.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Slightly yellow liquid or crystals
color: Slightly yellow liquid or crystals
odor: Buttery odor
boiling_point: 148 °C at 760 mm Hg
melting_point: 15 °C
density: 0.9972 g/cu cm at 17 °C
solubility: Sparingly soluble in ether, petroleum ether
flash_point: 41 °C
vapor_pressure: 2.69 [mmHg]
Descriptions:
pubchem: Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a secondary alpha-hydroxy ketone and a methyl ketone.
chebi: A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetoin, also known as 3-hydroxybutanone or acetyl methyl carbinol, is an organic compound with the formula CH3CH(OH)C(O)CH3.  It is a colorless liquid with a pleasant, buttery odor. It is chiral. The form produced by bacteria is (R)-acetoin.