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691380

Sigma-Aldrich

2,2,6-Trimethyl-4H-1,3-dioxin-4-one

Arxada quality, ≥93.0% (GC)

Synonym(s):

TMD, Diketene acetone adduct

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About This Item

Empirical Formula (Hill Notation):
C7H10O3
CAS Number:
5394-63-8
Molecular Weight:
142.15
Beilstein/REAXYS Number:
2408
MDL number:
MFCD00040468
UNSPSC Code:
12352100
PubChem Substance ID:
329761403
NACRES:
NA.22

Quality Level

200

assay

≥93.0% (GC)

form

liquid

quality

Arxada quality

manufacturer/tradename

Arxada AG

impurities

≤0.10% diketene (GC)
≤0.4% dehydracetic acid (GC)
≤0.5% 4-methyl-3-penten-2-one (GC)
≤6.0% acetone (GC)

refractive index

n20/D 1.460 (lit.)

bp

~275 °C (lit.)
65-67 °C/2 mmHg (lit.)

mp

12-13 °C (lit.)

solubility

H2O: insoluble

density

1.07 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

CC1=CC(=O)OC(C)(C)O1

InChI

1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3

InChI key

XFRBXZCBOYNMJP-UHFFFAOYSA-N

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Application

2,2,6-Trimethyl-4H-1,3-dioxin-4-one is generally used as a reactant for the synthesis of acetoacetic esters from aliphatic as well as aromatic alcohols. It can also acetoacetylate amines and thiols.

Caution

products darkens with time

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

hcodes

H225,H319

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2

wgk_germany

WGK 1

flash_point_f

57.2 °F

flash_point_c

14 °C

ppe

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

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Synthesis and biological evaluation of some new 1, 4-dihydropyridines containing different ester substitute and diethyl carbamoyl group as anti-tubercular agents
Khoshneviszadeh M, et al.
Bioorganic & Medicinal Chemistry, 17(4), 1579-1586 (2009)
Synthesis, study of 3D structures, and pharmacological activities of lipophilic nitroimidazolyl-1, 4-dihydropyridines as calcium channel antagonist
Miri R, et al.
Bioorganic & Medicinal Chemistry, 14(14), 4842-4849 (2006)
Acetoacetylation with 2, 2, 6-trimethyl-4H-1, 3-dioxin-4-one: a convenient alternative to diketene.
Clemens RJ and Hyatt JA.
The Journal of Organic Chemistry, 50(14), 2431-2435 (1985)

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