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111-49-9

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Basic Information
CAS No.: 111-49-9
Name: Hexamethyleneimine
Article Data: 133
Molecular Structure:
Molecular Structure of 111-49-9 (Hexamethyleneimine)
Formula: C6H13N
Molecular Weight: 99.1759
Synonyms: Hexamethylenimine(6CI);1-Azacycloheptane;Azacycloheptane;Azepan;Azepane;Hexahydro-1H-azepine;Hexahydroazepine;Homopiperidine;NSC 16236;Perhydroazepine;
EINECS: 203-875-9
Density: 0.825 g/cm3
Melting Point: -37 °C
Boiling Point: 142.666 °C at 760 mmHg
Flash Point: 18.333 °C
Solubility: soluble in water
Appearance: clear liquid with ammonia-like odor
Hazard Symbols: FlammableF; VeryT+
Risk Codes: 20-34-28-11
Safety: 26-36/37/39-45-16-1
Transport Information: UN 2493
PSA: 12.03000
LogP: 1.47880
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Specification

The CAS registry number of Hexamethyleneimine is 111-49-9. With the EINECS registry number 203-875-9, its IUPAC name is azepane. It is a saturated heterocycle, containing one nitrogen atom in seven-membered ring. In addition, the molecular formula is C6H13N. What's more, it is acolorless liquid with an ammonia-like odor and soluble in water. And it can be used as a raw material for pesticides, pharmaceuticals and rubber products.

Physical properties about this chemical are: (1)ACD/LogP: 1.14; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 1; (7)#H bond donors: 1; (8)Polar Surface Area: 12.03 Å2; (9)Index of Refraction: 1.429; (10)Molar Refractivity: 31.018 cm3; (11)Molar Volume: 120.226 cm3; (12)Polarizability: 12.297 ×10-24cm3; (13)Surface Tension: 26.614 dyne/cm; (14)Density: 0.825 g/cm3; (15)Flash Point: 18.333 °C; (16)Enthalpy of Vaporization: 37.981 kJ/mol; (17)Boiling Point: 142.666 °C at 760 mmHg; (18)Vapour Pressure: 5.53 mmHg at 25°C.

Preparation of Hexamethyleneimine: The 1,6-hexyldiamine can go through deamidation and cyclization to give this chemical. In addition, it can be prepared by azepan-2-one. This reaction will need reagents NaBH4 and CH3SO2OH, and solvent dimethylsulfoxide. The reaction time is 30 minutes. The yield is about 73%.

Hexamethyleneimine can be prepared by azepan-2-one

Uses of Hexamethyleneimine: It is used as a solvent and resin modifying agent. What's more, it can react with phenyl-oxirane to get 2-hexahydroazepin-1-yl-1-phenyl-ethanol. This reaction will need solvent ethanol. The reaction time is 3 hours by heating. The yield is about 51%.

Hexamethyleneimine can react with phenyl-oxirane to get 2-hexahydroazepin-1-yl-1-phenyl-ethanol.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable and can cause burns. And it is harmful by inhalation and very toxic if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. You should keep it away from sources of ignition - No smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). When store it, you must keep it locked up.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CCCNCC1
(2)Std. InChI: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
(3)Std. InChIKey: ZSIQJIWKELUFRJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 10800mg/m3/2H (10800mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 74, 1982.
rabbit LD subcutaneous > 50mg/kg (50mg/kg)   Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 25, 1968.
rabbit LDLo skin 1260mg/kg (1260mg/kg)   National Technical Information Service. Vol. OTS0539976,
rat LCLo inhalation 33300mg/m3/30 (33300mg/m3) LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI National Technical Information Service. Vol. OTS0534842,
rat LD50 oral 20700ug/kg (20.7mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI

LIVER: OTHER CHANGES
National Technical Information Service. Vol. OTS0534842,