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Basic Information
CAS No.: 24566-95-8
Name: N-(3-Aminopropyl)-EPSILON-caprolactam
Article Data: 11
Molecular Structure:
Molecular Structure of 24566-95-8 (N-(3-Aminopropyl)-EPSILON-caprolactam)
Formula: C9H18N2O
Molecular Weight: 170.255
Synonyms: 1-(3-Aminopropyl)azepan-2-one;N-(3-Aminopropyl)-e-caprolactam;N-(3-Aminopropyl)caprolactam;N-(g-Aminopropyl)-e-caprolactam;
Density: 1.004 g/cm3
Boiling Point: 326 °C at 760 mmHg
Flash Point: 150.9 °C
PSA: 46.33000
LogP: 1.37600
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Specification

The CAS register number of 2H-Azepin-2-one,1-(3-aminopropyl)hexahydro- is 24566-95-8. It also can be called as N-(3-Aminopropyl)-e-caprolactam and the IUPAC name about this chemical is 1-(3-aminopropyl)azepan-2-one. The molecular formula about this chemical is C9H18N2O and the molecular weight is 170.252.

Physical properties about 2H-Azepin-2-one,1-(3-aminopropyl)hexahydro- are: (1)ACD/LogP: 0.37; (2)ACD/LogD (pH 5.5): -2.68; (3)ACD/LogD (pH 7.4): -1.73; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 23.55 Å2; (12)Index of Refraction: 1.488; (13)Molar Refractivity: 48.86 cm3; (14)Molar Volume: 169.5 cm3; (15)Polarizability: 19.37x10-24cm3; (16)Surface Tension: 38.4 dyne/cm; (17)Density: 1.004 g/cm3; (18)Flash Point: 150.9 °C; (19)Enthalpy of Vaporization: 56.81 kJ/mol; (20)Boiling Point: 326 °C at 760 mmHg; (21)Vapour Pressure: 0.000222 mmHg at 25 °C.

Preparation: this chemical can be prepared by 3-(2-oxo-hexahydro-azepin-1-yl)-propionitrile. This reaction will need reagents of Raney-Ni, NaBH4, 32percent aq. NaOH and solvent of methanol. The reaction time is 30 minutes with reaction temperature of 50 °C. The yield is about 80%.

2H-Azepin-2-one,1-(3-aminopropyl)hexahydro- can be prepared by 3-(2-oxo-hexahydro-azepin-1-yl)-propionitrile.

Uses of 2H-Azepin-2-one,1-(3-aminopropyl)hexahydro-: it can be used to produce 3-hexahydroazepin-1-yl-propylamine. This reaction will need reagent of diisobutylaluminum hydride and solvent of hexane. The reaction time is 10 hours with reaction temperature of 25 °C. The yield is about 55%.

2H-Azepin-2-one,1-(3-aminopropyl)hexahydro- can be used to produce 3-hexahydroazepin-1-yl-propylamine.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(CCCN)CCCCC1
(2)InChI: InChI=1/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2
(3)InChIKey: IZYZHQOYVLYGRW-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H18N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8,10H2
(5)Std. InChIKey: IZYZHQOYVLYGRW-UHFFFAOYSA-N