Compound: Diacetone alcohol
SMILES: O=C(CC(O)(C)C)C
InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
Synonyms: Diacetone alcohol, 4-HYDROXY-4-METHYL-2-PENTANONE, 123-42-2, 4-Hydroxy-4-methylpentan-2-one, Diacetonalkohol, Diketone alcohol, Diacetonalcohol, Tyranton, Acetonyldimethylcarbinol, Pyranton A, Diacetone, Pyranton, 2-Pentanone, 4-hydroxy-4-methyl-, Diacetone-alcool, Diacetonalcool, 2-Methyl-2-pentanol-4-one, Diacetonyl alcohol, 4-Hydroxy-2-keto-4-methylpentane, 4-Idrossi-4-metil-pentan-2-one, Dimethyl acetonyl carbinol, 4-Hydroxy-4-methylpentanone-2, 4-Hydroxy-4-methyl-pentan-2-on, 4-Hydroxy-4-methyl pentan-2-one, DTXSID6024917, Q7WP157PTD, NSC-9005, DTXCID304917, CHEBI:55381, RefChem:5741, 204-626-7, 2-Hydroxy-2-methyl-4-pentanone, Pyraton, NSC 9005, MFCD00004471, 4-Methyl-4-hydroxy-2-pentanone, 4-hydroxy-4-methyl-pentan-2-one, 4-Hydroxy-4-methylpentanone, 4-Methyl-2-pentanon-4-ol, (CH3)2C(OH)CH2C(O)CH3, Diacetonealcool, Caswell No. 280, Diacetonalcohol [Dutch], Diacetonalcool [Italian], Diacetonalkohol [German], Diacetone-alcool [French], CAS-123-42-2, CCRIS 6177, HSDB 1152, Pentanone, 4-hydroxy-4-methyl-, EINECS 204-626-7, UN1148, UNII-Q7WP157PTD, EPA Pesticide Chemical Code 033901, BRN 1740440, AI3-00045, 4-Idrossi-4-metil-pentan-2-one [Italian], 4-Hydroxy-4-methyl-pentan-2-on [German, Dutch], Diacetonalkohol(german), Diacetone Alcohol (DAA), GlyTouCan:G69178UR, EC 204-626-7, Diacetone alcohol [UN1148] [Flammable liquid], SCHEMBL28494, 2-Methyl-3-pentanol-4-one, 4-01-00-04023 (Beilstein Handbook Reference), Hydroxy-4-methyl-2-pentanone, DIACETONE ALCOHOL [MI], 4-hydroxy4-methyl-2-pentanone, SCHEMBL8909969, CHEMBL3182048, SCHEMBL28230132, NSC9005, AAA12342, G69178UR, Tox21_201266, Tox21_303479, BBL027463, LMFA12000071, SBB009084, STL146354, AKOS005721167, MSK15554-100B, EBC-627259, UN 1148, 4-Hydroxy-4-methyl-2-pentanone, 99%, WLN: QX1 & 1 & 1V1, NCGC00249012-01, NCGC00257419-01, NCGC00258818-01, VS-08543, DB-062159, H0272, NS00001204, ST51047025, EN300-19341, 4-HYDROXY-4-METHYL-2-PENTANONE [HSDB], 4-Hydroxy-4-methyl-pentan-2-on(GERMAN, DUTCH), Diacetone alcohol [UN1148]  [Flammable liquid], F223723, Q421486, 4-Hydroxy-4-methyl-2-pentanone, analytical standard, F0001-0366, 4-Hydroxy-4-methyl-2-pentanone Solution in Acetone, 100ug/mL, InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H, Diacetone Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: FAINT PLEASANT ODOR
boiling_point: 328 °F at 760 mmHg (USCG, 1999)
melting_point: -45 °F (USCG, 1999)
density: 0.938 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Miscible (NIOSH, 2024)
flash_point: 125 °F (USCG, 1999)
vapor_pressure: 3.62 mmHg (USCG, 1999)
Descriptions:
pubchem: Diacetone alcohol is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.
chebi: A β-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from <em>Achnatherum robustum</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diacetone alcohol is an organic compound with the formula CH3C(O)CH2C(OH)(CH3)2, sometimes called DAA.  This colorless liquid is a common synthetic intermediate used for the preparation of other compounds, and is also used as a solvent.