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Merck
CN

380067

4,4-Dimethoxy-2-butanone

technical grade, ≥90%

Synonym(s):

3-Oxobutyraldehyde dimethylacetal, 3-Ketobutyraldehyde dimethyl acetal, 4,4-Dimethoxy-2-butanone, Acetylacetaldehyde dimethylacetal

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About This Item

Linear Formula:
CH3COCH2CH(OCH3)2
CAS Number:
5436-21-5
Molecular Weight:
132.16
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24863716
EC Number:
226-605-1
Beilstein/REAXYS Number:
1702372
MDL number:
MFCD00008789
Assay:
≥90%
Form:
liquid

Key Documents

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InChI key

PJCCSZUMZMCWSX-UHFFFAOYSA-N

InChI

1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

SMILES string

COC(CC(C)=O)OC

grade

technical grade

assay

≥90%

form

liquid

Quality Level

100

bp

70-73 °C/20 mmHg (lit.)

density

0.996 g/mL at 25 °C (lit.)

functional group

acetal, ether, ketone

Related Categories

General description

4,4-Dimethoxy-2-butanone (Acetylacetaldehyde dimethylacetal) is a ketone.

Application

4,4-Dimethoxy-2-butanone (β-ketobutyracetal) may be used in the preparation of:
  • (R)-4,4-dimethoxy-2-butanol
  • pyrazoles and pyrimidines
  • [7,16-dihydro- 6,15( 17)-dimetbyldibenzo[b,i]-[1,4,8,11]tetrilazacyclotetradecinato-N5,N9,N14,N18]nickel{II)
4,4-Dimethoxy-2-butanone (Acetylacetaldehyde dimethylacetal) may be used in the preparation of N,N-diethyl-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]-pyrimidin-3-yl]acetamide and acetoacetaldehyde.

pictograms

Flame
GHS02

signalword

Warning

hcodes

H226

Hazard Classifications

Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

134.6 °F - closed cup

flash_point_c

57 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBF3175V
S77013
STBB1383V
STBB1383
S85743

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Olga B Gutiérrez Acosta et al.
Applied and environmental microbiology, 79(20), 6228-6235 (2013-08-06)
Acetone is activated by aerobic and nitrate-reducing bacteria via an ATP-dependent carboxylation reaction to form acetoacetate as the first reaction product. In the activation of acetone by sulfate-reducing bacteria, acetoacetate has not been found to be an intermediate. Here, we
β-keto acetals. I. Synthesis of pyrazoles and pyrimidines and the steric inhibition of resonance in 5-alkyl-1-p-nitrophenylpyrazoles.
Burness DM.
The Journal of Organic Chemistry, 21(1), 97-101 (1956)
Yamadazyma Farinosa IFO 10896-mediated reduction of 4, 4-dimethoxy-2-butanone as the key-step for the preparation of 1, 3-diols with unsymmetrical substituents.
Yamazaki T, et al.
Synthetic Communications, 30(16), 3061-3072 (2000)
2-Arylpyrazolo [1,5-a] pyrimidin-3-yl acetamides. New potent and selective peripheral benzodiazepine receptor ligands.
Selleri S, et al.
BioTechnology: An Indian Journal, 9(10), 2661-2671 (2001)
Facile template synthesis of nickel (II) complexes of dibenzotetraaza [14] annulenes.
Cutler AR, et al.
Inorganic Chemistry, 24(14), 2276-2281 (1985)

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