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| CAS No.: | 105-60-2 |
|---|---|
| Name: | 6-Caprolactam |
| Molecular Structure: | |
|
|
|
| Formula: | C6H11NO |
| Molecular Weight: | 113.159 |
| Synonyms: | 1-Aza-2-cycloheptanone;2-Azacycloheptanone;2-Ketohexamethylenimine;2-Perhydroazepinone;6-Caprolactam;6-Hexanelactam;A 19374;AP (lactam);Aminocaproic lactam;Azepan-2-one;Caprolactam;Hexahydro-1H-azepin-2-one;Hexahydro-2-azepinone;Hexahydro-2H-azepin-2-one;Hexano-6-lactam;Hexanoicacid, 6-amino-, cyclic lactam;Hexanolactam;NSC 117393;NSC 25536;NSC 4977;e-Caprolactam;w-Caprolactam; |
| EINECS: | 203-313-2 |
| Density: | 1.01 g/cm3 |
| Melting Point: | 68-71 °C(lit.) |
| Boiling Point: | 272.5 °C at 760 mmHg |
| Flash Point: | 136.7 °C |
| Solubility: | 4560 g/L (20 °C) in water |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22-36/37/38 |
| Safety: | 2 |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 29.10000 |
| LogP: | 1.00540 |
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| Conditions | Yield |
|---|---|
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide at 20℃; for 3h; Beckmann rearrangement; | 100% |
| With supercritical water; sulfuric acid at 374.84℃; under 300030 Torr; for 0.000202222h; | 99.5% |
| With 1,3,5-trichloro-2,4,6-triazine at 60℃; for 2h; Beckmann rearrangement; | 99% |
- 19494-73-6
1-[(2-oxazepan-1-yl)carbonyl]azepan-2-one
- 1760-24-3
[1-(2-aminoethyl)-3-aminopropyl]trimethoxysilane
A
- 105-60-2
caprolactam
| Conditions | Yield |
|---|---|
| In toluene at 75℃; for 3h; | A n/a B 100% |
- 13822-56-5
3-(trimethoxysilyl)propan-1-amine
- 19494-73-6
1-[(2-oxazepan-1-yl)carbonyl]azepan-2-one
A
- 105-60-2
caprolactam
| Conditions | Yield |
|---|---|
| In toluene at 75℃; for 3h; | A n/a B 100% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | 99.6% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | 99.5% |
- 21842-28-4
14,15-dioxa-7-aza-dispiro[5.1.5.2]pentadecane
A
- 105-60-2
caprolactam
B
- 5810-18-4
11-cyanoundecanoic acid
C
- 108-94-1
cyclohexanone
| Conditions | Yield |
|---|---|
| With cerium(IV) oxide; 2,2'-azobis(isobutyronitrile) at 50℃; for 12h; Reagent/catalyst; Temperature; Inert atmosphere; | A n/a B 99.2% C n/a |
| Conditions | Yield |
|---|---|
| 99.1% | |
| 99% | |
| 98.9% |
| Conditions | Yield |
|---|---|
| zeolite F-9 In toluene for 20h; Heating; | 99.1% |
| zeolite F-9 In toluene for 20h; Product distribution; Heating; other catalyst, other solvent; | 99.1% |
| With di(n-butyl)tin oxide In xylene for 12h; Heating; | 95% |
- 6654-36-0
methyl 6-oxohexanoate
A
- 105-60-2
caprolactam
C
- 373-04-6
6-aminocaproic amide
D
- 2780-89-4
methyl 6-aminohexanoate hydrochloride
E
- 60-32-2
6-aminohexanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl 6-oxohexanoate With ammonia In methanol; water at 35℃; under 22502.3 Torr; for 0.00416667h; Stage #2: With hydrogen; 5 % ruthenium on Al2O3 In methanol; water at 120℃; under 22502.3 Torr; for 22h; | A 99% B n/a C n/a D n/a E n/a |
A
- 105-60-2
caprolactam
B
- 626-97-1
pentamide
C
- 1577-22-6
5-hexenoic acid
D
- 142-62-1
hexanoic acid
E
- 109-52-4
valeric acid
| Conditions | Yield |
|---|---|
| at 300℃; under 9000.9 Torr; for 5h; | A 99% B n/a C n/a D n/a E n/a |
| Stage #1: caprolactam; 6-aminocaproic acid; 6-aminocaproic amide; nylon-6-oligomers; water; mixture of at 220℃; under 5250.53 - 52505.3 Torr; for 0.5h; Stage #2: at 300℃; under 9000.9 - 90009 Torr; for 5h; | A 99% B n/a C n/a D n/a E n/a |
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA (aerosol and vapor) 5 mg/m3; Not Suspected as a Human Carcinogen
DFG MAK: 5 mg/m3
NIOSH REL: (Caprolactam, dust) TWA 1 mg/m3; STEL 3 mg/m3; (Caprolactam, vapor) TWA 0.22 ppm; STEL 0.66 ppm
Specification
The Caprolactam, with the cas registry number 105-60-2, has the IUPAC name of azepan-2-one. This is a kind of white flake or molten mass, and it is soluble in water, chlorinated solvent, petroleum hydrocarbon, cyclohexene, benzene, methyl alcohol, ethanol and diethyl [ethyl] ether. Its product categories are including pharmaceutical intermediates; highly purified reagents; other categories; zone refined products.
The characteristics of this chemical are as follows: (1)ACD/LogP: -0.32; (2)ACD/LogD (pH 5.5): -0.32; (3)ACD/LogD (pH 7.4): -0.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 15.87; (7)ACD/KOC (pH 7.4): 15.87; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 20.31; (11)Index of Refraction: 1.446; (12)Molar Refractivity: 31.14 cm3; (13)Molar Volume: 116.7 cm3; (14)Polarizability: 12.34 ×10-24 cm3; (15)Surface Tension: 30.4 dyne/cm; (16)Density: 0.969 g/cm3; (17)Flash Point: 136.7 °C; (18)Enthalpy of Vaporization: 51.08 kJ/mol; (19)Boiling Point: 272.5 °C at 760 mmHg; (20)Vapour Pressure: 0.00607 mmHg at 25°C.
The production method is as below: 1-azido-1-methylsulfanyl-cyclohexane could react to produce Caprolactam, with the following condition: reagent: trifluoroacetic acid; solution: CHCl3; reation time: 2 hours; reaction temp.: 25 ℃; yield: 79%.
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Use of Caprolactam is as below: Caprolactam could react with methanol to produce ch7-methoxy-azepan-2-one, with the following condition: yield: 94%; other condition: methoxylation by anodic oxidation (C rods, (C2H5)4NOTs).
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As to its usage, it is widely applied in many ways. It could be used in producing polycaprolactam, synthetic fibre (KaprOn); It could also be used in making wheel gear, bearing, tubular product, medical apparatus and instruments and others. Besides, it could be applied in painting, stabilizer for plastics, in composing lysine, and also in pharmaceutic material.
When dealing with this chemical, you should be cautious. This is irritating to eyes, respiratory system and skin. Besides, being a kind of harmful chemical, it may cause damage to health. And if by inhalation and if swallowed, it will be very harmful. Therefore, while keeping, keep out of the reach of children.
Additionally, the following data information could be converted into the molecular structure:
(1)SMILES:O=C1NCCCCC1
(2)InChI:InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
(3)InChIKey:JBKVHLHDHHXQEQ-UHFFFAOYAF
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | subcutaneous | 2800mg/kg (2800mg/kg) | AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903. |
| guinea pig | LDLo | subcutaneous | 950mg/kg (950mg/kg) | Medicina del Lavoro. Industrial Medicine. Vol. 43, Pg. 124, 1952. | |
| human | TCLo | inhalation | 100ppm (100ppm) | LUNGS, THORAX, OR RESPIRATION: COUGH | American Industrial Hygiene Association Journal. Vol. 34, Pg. 384, 1973. |
| mouse | LC50 | inhalation | 450mg/m3 (450mg/m3) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(10), Pg. 54, 1966. |
| mouse | LD50 | intraperitoneal | 650mg/kg (650mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANALGESIA BEHAVIORAL: ANTIPSYCHOTIC | Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1058, 1971. |
| mouse | LD50 | intravenous | 480mg/kg (480mg/kg) | IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 39, Pg. 247, 1986. | |
| mouse | LD50 | oral | 930mg/kg (930mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(10), Pg. 54, 1966. |
| mouse | LD50 | subcutaneous | 750mg/kg (750mg/kg) | IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 39, Pg. 247, 1986. | |
| mouse | LD50 | unreported | 930mg/kg (930mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(10), Pg. 33, 1990. |
| rabbit | LD | intravenous | > 300mg/kg (300mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | British Journal of Industrial Medicine. Vol. 11, Pg. 1, 1954. |
| rabbit | LD50 | skin | 1410uL/kg (1.41mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
| rabbit | LD50 | unreported | 1gm/kg (1000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(10), Pg. 33, 1990. |
| rat | LC50 | inhalation | 300mg/m3/2H (300mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 32, 1982. | |
| rat | LD50 | oral | 1210mg/kg (1210mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Toxicology Program Technical Report Series. Vol. NTP-TR-214, Pg. 1982, |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | National Technical Information Service. Vol. OTS0557720, | |
| rat | LD50 | unreported | 580mg/kg (580mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(10), Pg. 33, 1990. |
| rat | LDLo | intraperitoneal | 800mg/kg (800mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | British Journal of Industrial Medicine. Vol. 11, Pg. 1, 1954. |