chempirical

4,4-Dimethoxy-2-butanone

C6H12O3CAS 5436-21-5132.16 g/mol

Open in Covalent MOL file
OOO
AcetalEtherKetone

Properties

Molecular formula
C6H12O3
Molar mass
132.16 g/mol
Exact mass
132.0786 Da
Density
0.9895 g/mL (at 25 °C)
Melting point
0 °C
Boiling point
76–78 °C (at 25 Torr)
logP
0.58Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
5436-21-5
SMILES
COC(CC(C)=O)OC
InChIKey
PJCCSZUMZMCWSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 2-Butanone, 4,4-dimethoxy-
  • Acetoacetaldehyde, 1-(dimethyl acetal)
  • Acetoacetaldehyde dimethyl acetal
  • 1,1-Dimethoxy-3-butanone
  • 3-Oxobutyraldehyde dimethyl acetal
  • β-Oxobutyraldehyde dimethyl acetal
  • Formylacetone dimethyl acetal
  • Acetylacetaldehyde dimethyl acetal
  • 3-Oxobutyraldehyde 1-(dimethyl acetal)
  • NSC 21538
  • NSC 59721
  • 4,4-Dimethoxybutane-2-one

Work with 4,4-Dimethoxy-2-butanone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3,3-dimethoxypropionate7424-91-154 % similar Methyl isobutyl ketone108-10-148 % similar Cyclohexylacetone103-78-643 % similar Methyl acetoacetate105-45-343 % similar Methoxyacetone5878-19-342 % similar Methyl levulinate624-45-341 % similar Dimethyl P-(2-oxopropyl)phosphonate4202-14-640 % similar 1,1,3,3-Tetramethoxypropane102-52-339 % similar

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

Same formula

Solketal100-79-8 2,5-Bis[hydroxymethyl]tetrahydrofuran104-80-3 tert-Butyl peroxyacetate107-71-1 Propylene glycol methyl ether acetate108-65-6 2-Ethoxyethyl acetate111-15-9 3-(Allyloxy)-1,2-propanediol123-34-2 Paraldehyde123-63-7 tert-Butoxy acetic acid13211-32-0

Elsewhere

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