N-Methylcaprolactam

The N-Methylcaprolactam is an organic compound with the formula C₇H₁₃NO. The IUPAC name of this chemical is 1-methylazepan-2-one. With the CAS registry number 2556-73-2, it is also named as 2H-Azepin-2-one, hexahydro-1-methyl-. Besides, it is clear colorless to light yellow liquid, which should be stored in a cool and dry place. It can be used as intermediate of organic synthesis and  pharmaceutical intermediate.

Physical properties about N-Methylcaprolactam are: (1)ACD/LogP: 0.73; (2)ACD/LogD (pH 5.5): 0.73; (3)ACD/LogD (pH 7.4): 0.73; (4)ACD/BCF (pH 5.5): 2.11; (5)ACD/BCF (pH 7.4): 2.11; (6)ACD/KOC (pH 5.5): 59.48; (7)ACD/KOC (pH 7.4): 59.48; (8)#H bond acceptors: 2; (9)Polar Surface Area: 20.31 Å²; (10)Index of Refraction: 1.459; (11)Molar Refractivity: 36.07 cm³; (12)Molar Volume: 131.7 cm³; (13)Polarizability: 14.3×10^-24cm³; (14)Surface Tension: 31.5 dyne/cm; (15)Density: 0.965 g/cm³; (16)Flash Point: 103.3 °C; (17)Enthalpy of Vaporization: 48.49 kJ/mol; (18)Boiling Point: 247.8 °C at 760 mmHg; (19)Vapour Pressure: 0.0252 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,1-diethoxy-cyclohexane and N-{[(p-Nitrobenzene)sulfonyl]oxy}methylamine. This reaction will need reagent NaI and solvent acetonitrile. The yield is about 90%.

Uses of N-Methylcaprolactam: it can be used to produce 1-methyl-azepane at temperature of 100 °C. It will need reagent HSiEt₃ and solvent toluene. The yield is about 99.2%.

 

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C)CCCCC1
(2)InChI: InChI=1/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
(3)InChIKey: ZWXPDGCFMMFNRW-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3
(5)Std. InChIKey: ZWXPDGCFMMFNRW-UHFFFAOYSA-N 

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	1410uL/kg (1.41mL/kg)		American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat	LD50	oral	1620uL/kg (1.62mL/kg)		American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.