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Cas Database |
| Name |
N,N-Dimethylacetoacetamide |
EINECS | 218-059-8 |
| CAS No. | 2044-64-6 | Density | 1 g/cm3 |
| PSA | 37.38000 | LogP | 0.05370 |
| Solubility | hydrolysis in water | Melting Point |
-55 °C |
| Formula | C6H11NO2 | Boiling Point | 208.7 °C at 760 mmHg |
| Molecular Weight | 129.159 | Flash Point | 82.4 °C |
| Transport Information | N/A | Appearance | Clear, colorless to yellow liquid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | R36/37/38:; |
| Synonyms |
Acetoacetamide,N,N-dimethyl- (6CI,7CI,8CI);Dimethylacetoacetamide;N,N-Dimethyl-3-oxobutanamide;N,N-Dimethyl-3-oxobutyramide;NSC 524755; |
Article Data | 23 |
N,N-Dimethylacetoacetamide 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 | 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 | 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 | 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 | 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 | Yield |
|---|---|
| With (1S)-10-camphorsulfonic acid In toluene at 80℃; | A n/a B 74% |
| Conditions | Yield |
|---|---|
| With dmap In toluene Reflux; | 70% |
| 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
| Conditions | Yield |
|---|---|
| With trichlorophosphate | A 24% B 18% |
| Conditions | Yield |
|---|---|
| With diethyl ether | |
| In diethyl ether | |
| In toluene at 70℃; for 3h; |
N,N-Dimethylacetoacetamide Consensus Reports
Reported in EPA TSCA Inventory.
N,N-Dimethylacetoacetamide 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.
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%.
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. |
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