chempirical

Acetylacetone

C5H8O2CAS 123-54-6100.12 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C5H8O2
Molar mass
100.12 g/mol
Exact mass
100.0524 Da
Density
0.9721 g/mL (at 25 °C)
Melting point
−23 °C
Boiling point
140 °C
pKa
8.93
Flash point
34 °C (closed cup)
Water solubility
166 g/L (20 °C)
logP
0.55Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number
123-54-6
SMILES
CC(=O)CC(C)=O
InChIKey
YRKCREAYFQTBPV-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

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Names and synonyms

17 names · show all
  • 2,4-Pentanedione
  • Diacetylmethane
  • 2-Propanone, acetyl-
  • 2,4-Dioxopentane
  • Acetoacetone
  • 2,4-Pentadione
  • ACAC
  • Pentan-2,4-dione
  • NSC 139614
  • NSC 2679
  • NSC 2927
  • NSC 52336
  • NSC 54069
  • NSC 5575
  • NSC 77075
  • NSC 78795
  • 2,4-Pentandione

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 123-54-6. Each row opens the sheet with its composition and PDF.

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Work with Acetylacetone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexane-2,5-dione110-13-460 % similar 1,1-Difluoroacetylacetone41739-23-557 % similar 2,4-Hexanedione3002-24-255 % similar Butanone78-93-353 % similar Methyl acetoacetate105-45-352 % similar Dimethylacetoacetamide2044-64-652 % similar Acetoacetamide5977-14-052 % similar Hydroxyacetone116-09-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Vinyl propionate105-38-4 Isopropenyl acetate108-22-5 Gamma-valerolactone108-29-2 Glutaraldehyde111-30-8 trans-2-Pentenoic acid13991-37-2 Ethyl acrylate140-88-5 3-(Hydroxymethyl)cyclobutan-1-one183616-18-4 2H-Pyran-3(4H)-one, dihydro-23462-75-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia