Compound: Acetylacetone
SMILES: O=C(CC(=O)C)C
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Synonyms: Acetylacetone, 2,4-Pentanedione, Pentane-2,4-dione, 123-54-6, 2,4-Dioxopentane, Acetoacetone, Diacetylmethane, ACAC, Pentanedione, ACETYL ACETONE, Pentan-2,4-dione, Pentanedione-2,4, Acetyl 2-propanone, Acetone, acetyl-, Hacac, 2-Propanone, acetyl-, DTXSID4021979, 46R950BP4J, NSC-5575, DTXCID601979, CHEBI:14750, RefChem:5511, 204-634-0, 2,4-Pentadione, 2,4-Pentandione, acetylaceton, acetyl-acetone, NSC 5575, MFCD00008787, CH3COCH2COCH3, 4-Hydroxy-3-penten-2-one, CH3-CO-CH2-CO-CH3, CCRIS 3466, HSDB 2064, 14024-62-5, EINECS 204-634-0, UN2310, BRN 0741937, UNII-46R950BP4J, AI3-02266, 81235-32-7, pentane-2, pentan-2, 2,4 pentanedione, 2.4-pentanedione, pentane2,4-dione, Acetyl-2-Propanone, 2,4-pentane-dione, ACETYLACETONE ENOL, GlyTouCan:G58526LS, ACETYLACETONE [MI], 1-methylbutane-1,3-dione, EC 204-634-0, SCHEMBL1608, NCIOpen2_000702, 4-01-00-03662 (Beilstein Handbook Reference), Pentane-2,4-dione [UN2310] [Flammable liquid], ACETYL ACETONE [HSDB], SCHEMBL270911, SCHEMBL379482, CHEMBL191625, SCHEMBL9256650, WLN: 1V1V1, SCHEMBL10698605, BDBM22766, NSC5575, Acetylacetone, analytical standard, G58526LS, STR00020, Tox21_200414, LMFA12000075, MSK161365, SBB009914, AKOS000118994, FP35056, UN 2310, Acetylacetone, ReagentPlus(R), >=99%, NCGC00248599-01, NCGC00257968-01, BP-30252, CAS-123-54-6, PD193123, ST059915, Acetylacetone, JIS special grade, >=99%, DB-020012, DB-318551, DS-002710, NS00007112, P0052, EN300-19143, F100600, Q413447, Pentane-2,4-dione [UN2310]  [Flammable liquid], F1908-0168, InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H, Acetylacetone, produced by Wacker Chemie AG, Burghausen, Germany, >=99.5% (GC)
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless or slightly yellow liquid
color: Colorless or slightly yellow liquid
odor: Pleasant odor
boiling_point: 284.7 °F at 760 mmHg (USCG, 1999)
melting_point: -10.3 °F (USCG, 1999)
density: 0.975 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 166,000 mg/L at 20 °C
flash_point: 93 °F (USCG, 1999)
vapor_pressure: 2.96 [mmHg]
Descriptions:
pubchem: Acetylacetone is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.
chebi: A β-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetylacetone is an organic compound with the chemical formula CH3−C(=O)−CH2−C(=O)−CH3. It is classified as a 1,3-diketone. It exists in equilibrium with a tautomer CH3−C(=O)−CH=C(−OH)−CH3. The mixture is a colorless liquid. These tautomers interconvert so rapidly under most conditions that they are treated as a single compound in most applications. Acetylacetone is a building block for the synthesis of many coordination complexes as well as heterocyclic compounds.