CAS No.2044-64-6,N,N-Dimethylacetoacetamide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2044-64-6
Name:	N,N-Dimethylacetoacetamide
Article Data:	23

Formula:	C₆H₁₁NO₂
Molecular Weight:	129.159
Synonyms:	Acetoacetamide,N,N-dimethyl- (6CI,7CI,8CI);Dimethylacetoacetamide;N,N-Dimethyl-3-oxobutanamide;N,N-Dimethyl-3-oxobutyramide;NSC 524755;
EINECS:	218-059-8
Density:	1 g/cm³
Melting Point:	-55 °C
Boiling Point:	208.7 °C at 760 mmHg
Flash Point:	82.4 °C
Solubility:	hydrolysis in water
Appearance:	Clear, colorless to yellow liquid
Hazard Symbols:	R36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36
PSA:	37.38000
LogP:	0.05370

Synthetic route

: 89611-22-3
15-Hydroxy-pentadecanoic acid (Z)-2-dimethylcarbamoyl-1-methyl-vinyl ester

A: 106-02-5
pentadecanolide

B: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
With magnesium bromide In tetrahydrofuran at 55℃; other solvents, temperatures and reagent;	A 90% B n/a

: 89611-21-2
13-Hydroxy-tridecanoic acid (Z)-2-dimethylcarbamoyl-1-methyl-vinyl ester

A: 2044-64-6
N,N-Dimethylacetoacetamid

B: 1725-04-8
oxacyclotetradecan-2-one

Conditions

Conditions	Yield
With (1S)-10-camphorsulfonic acid In toluene at 80℃; for 10h; other solvent and temperature;	A n/a B 83%

: 5394-63-8
2,2,6-trimethyl-4H-1,3-dioxin-4-one

: 124-40-3
dimethyl amine

: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
In toluene at 20℃; for 12.25h; Reflux;	83%
In water; toluene at 160℃; for 0.166667h; Microwave irradiation; Inert atmosphere;	73%
In tetrahydrofuran; toluene at 160℃; for 0.166667h; Microwave irradiation;
In 5,5-dimethyl-1,3-cyclohexadiene Reflux;

: 65545-12-2
(E)-(R)-12-Hydroxy-octadec-9-enoic acid (Z)-2-dimethylcarbamoyl-1-methyl-vinyl ester

A: 59744-10-4
(-)-(R,E)-12-hydroxy-9-octadecenoic acid lactone

B: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
With (1S)-10-camphorsulfonic acid In toluene at 80℃; other solvent and temperature;	A 82% B n/a

: 88526-22-1, 88588-18-5
(E)-4-[(1R,2S,4R)-2-((E)-(S)-6-Hydroxy-hept-1-enyl)-4-(2-methoxy-ethoxymethoxy)-cyclopentyl]-4-(2-methoxy-ethoxymethoxy)-but-2-enoic acid (Z)-2-dimethylcarbamoyl-1-methyl-vinyl ester

A: 2044-64-6
N,N-Dimethylacetoacetamid

B: 60043-55-2, 62989-95-1, 88587-09-1, 88588-19-6
7-epi-Brefeldine A

Conditions

Conditions	Yield
With (1S)-10-camphorsulfonic acid In toluene at 80℃;	A n/a B 74%

: 506-59-2
N,N-dimethylammonium chloride

: 141-97-9
ethyl acetoacetate

: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
With dmap In toluene Reflux;	70%

: 127-19-5
N,N-dimethyl acetamide

: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
With n-butyl magnesium bromide In tetrahydrofuran for 1.5h; Ambient temperature;	54%
With trichlorophosphate; benzene
With trichlorophosphate In benzene
With nitromesitylene; p-MeOPhN(MgBr)2 In tetrahydrofuran at 0℃; for 1h; Yield given;

: 127-19-5
N,N-dimethyl acetamide

: 92444-87-6
N-Butyl-N-((E)-propenyl)-propionamide

A: 2044-64-6
N,N-Dimethylacetoacetamid

B: 1-benzyl-4,5-dimethyl-2-pyridone

Conditions

Conditions	Yield
With trichlorophosphate	A 24% B 18%

...Expand

: 674-82-8
4-methyleneoxetan-2-one

: 60-29-7
diethyl ether

: 124-40-3
dimethyl amine

: 2044-64-6
N,N-Dimethylacetoacetamid

...Expand

: 674-82-8
4-methyleneoxetan-2-one

: 124-40-3
dimethyl amine

: 2044-64-6
N,N-Dimethylacetoacetamid

Conditions

Conditions	Yield
With diethyl ether
In diethyl ether
In toluene at 70℃; for 3h;

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of N,N-Dimethylacetoacetamide is N,N-dimethyl-3-oxobutanamide. With the CAS registry number 2044-64-6 and EINECS 218-059-8, it is also named as Butanamide, N,N-dimethyl-3-oxo-. The classification code is Skin / Eye Irritant. It is clear, colorless to yellow liquid which should be sealed in the container and stored in the cool and dry place. People should ensure that the workplace has well-ventilated equipment.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.98; (8)ACD/KOC (pH 7.4): 6.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 33.62 cm³; (15)Molar Volume: 129 cm³; (16)Polarizability: 13.33×10^-24 cm³; (17)Surface Tension: 31.8 dyne/cm D; (18)Enthalpy of Vaporization: 44.49 kJ/mol; (19)Vapour Pressure: 0.211 mmHg at 25°C; (20)Rotatable Bond Count: 2; (21)Tautomer Count: 5; (22)Exact Mass: 129.078979; (23)MonoIsotopic Mass: 129.078979; (24)Topological Polar Surface Area: 37.4; (25)Heavy Atom Count: 9; (26)Complexity: 129.

Preparation of N,N-Dimethylacetoacetamide: It can be obtained by N,N-dimethyl-acetamide. This reaction needs reagents phosphoryl chloride and benzene.

N,N-Dimethylacetoacetamide can be obtained by N,N-dimethyl-acetamide

Uses of N,N-Dimethylacetoacetamide: It is used as intermediate for the production of insecticides, e.g. dicrotophos and as a promoter in unsaturated polyester resins. It also can react with 1-bromo-butane to get 3-oxo-octanoic acid dimethylamide. This reaction needs reagent sodium hydride, n-butyl-lithium and solvent tetrahydrofuran at ambient temperature. The reaction time is 1.5 hours. The yield is 75%.

N,N-Dimethylacetoacetamide can react with 1-bromo-butane to get 3-oxo-octanoic acid dimethylamide

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(C)CC(=O)N(C)C
2. InChI:InChI=1/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3
3. InChIKey:YPEWWOUWRRQBAX-UHFFFAOYAI

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	14100uL/kg (14.1mL/kg)		American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat	LD50	oral	22600uL/kg (22.6mL/kg)		American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.