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| CAS No.: | 1888-91-1 |
|---|---|
| Name: | N-Acetylcaprolactam |
| Molecular Structure: | |
|
|
|
| Formula: | C8H13NO2 |
| Molecular Weight: | 155.197 |
| Synonyms: | Activator O;Aktivator O;N-Acetyl-6-caprolactam;N-Acetyl-e-caprolactam;NSC 522408;1-Acetylhexahydro-2H-azepin-2-one;1-Acetylhexahydroazepin-2-one;1-Acetylperhydro-2-azepinone;Acetylcaprolactam; |
| EINECS: | 217-565-6 |
| Density: | 1.085 g/cm3 |
| Boiling Point: | 242.1 °C at 760 mmHg |
| Flash Point: | 122.2 °C |
| Solubility: | 81.7g/L at 20℃ |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 37.38000 |
| LogP: | 0.87340 |
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- 19797-08-1
1-ethylhexahydro-2H-azepin-2-one
A
- 1888-91-1
N-acetylcaprolactam
B
- 89732-95-6
1-ethylhexahydro-2H-azepin-2,7-dione
| Conditions | Yield |
|---|---|
| With ruthenium(IV) oxide; sodium periodate In ethyl acetate for 73h; Ambient temperature; | A 40% B 53% |
| Conditions | Yield |
|---|---|
| With silver(I) acetate In dichloromethane at 20℃; for 18h; | 35% |
| Conditions | Yield |
|---|---|
| mit ueberschuessigem Acetanhydrid; | |
| With sodium hydroxide In water at 105 - 111℃; for 1h; |
| Conditions | Yield |
|---|---|
| With sodium periodate; ruthenium tetroxide In tetrachloromethane; water for 24h; Ambient temperature; Yield given; |
- 7203-96-5
1-azacycloheptane-2-thione
- 1600-27-7
mercury(II) diacetate
A
- 105-60-2
caprolactam
B
- 1888-91-1
N-acetylcaprolactam
| Conditions | Yield |
|---|---|
| In dichloromethane for 3h; Ambient temperature; | A 41 % Spectr. B 59 % Spectr. |
- 7203-96-5
1-azacycloheptane-2-thione
- 563-63-3
silver(I) acetate
A
- 105-60-2
caprolactam
B
- 1888-91-1
N-acetylcaprolactam
| Conditions | Yield |
|---|---|
| In diethyl ether for 3h; Product distribution; Ambient temperature; other solvent; | A 14 % Spectr. B 86 % Spectr. |
| Conditions | Yield |
|---|---|
| dicobalt octacarbonyl In 1,2-dimethoxyethane at 100℃; under 51714.8 Torr; for 48h; | 99 % Chromat. |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); dihydrogen peroxide; nitric acid In N,N-dimethyl acetamide; water at 40℃; for 1h; Green chemistry; | 81 %Chromat. |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Lawessons reagent / toluene / 18 h / 20 °C 2: silver(I) acetate / dichloromethane / 18 h / 20 °C View Scheme |
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Chemistry
Molecular Formula: C8H13NO2
Molar mass: 155.1943 g/mol
EINECS: 217-565-6
Density: 1.085 g/cm3
Flash Point: 122.2 °C
Index of Refraction: 1.479
Boiling Point: 242.1 °C at 760 mmHg
Vapour Pressure: 0.0346 mmHg at 25°C
Appearance: Colourless liquid
Stable: Stable. Incompatible with strong oxidizing agents
Structure of N-Acetylcaprolactam (1888-91-1):
XLogP3-AA: 0.7
H-Bond Donor: 0
H-Bond Acceptor: 2
Systematic Name: 1-Acetylazepan-2-one
SMILES: O=C(N1C(=O)CCCCC1)C
InChI: InChI=1/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
InChIKey: QISSLHPKTCLLDL-UHFFFAOYAP
Std. InChI: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3
Std. InChIKey: QISSLHPKTCLLDL-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-uns LD50:1300 mg/kg | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague,Czechoslovakia, Avicenum.: 1986,884. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes: Xn.gif){kind=small}
Risk Statements:
22: Harmful if swallowed
36: Irritating to the eyes
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
Specification
N-Acetylcaprolactam (1888-91-1) also can be called Acetylcaprolactam ; 1-Acetylazepan-2-one ; 2H-azepin-2-one, 1-acetylhexahydro- ; 1-Acetyl-hexahydro-2H-azepin-2-one and 1-Acetyl-2-azepanone .