1,7-HEPTANEDIOL

Reported in EPA TSCA Inventory.

The Heptamethyleneimine, with the CAS registry number 1121-92-2, is also known as Perhydroazocine. It belongs to the product categories of Heterocyclic Compounds; Building Blocks; Chemical Synthesis; Heterocyclic Building Blocks; N-Containing; Others. Its EINECS number is 211-085-0. This chemical's molecular formula is C₇H₁₅N and molecular weight is 113.20. What's more, its systematic name is Azocane. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. This substance is an important organic intermediate for synthesis of antihypertensive agent.

Physical properties of Heptamethyleneimine are: (1)ACD/LogP: 1.666; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -1.37; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.03 Å²; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 35.63 cm³; (15)Molar Volume: 137.964 cm³; (16)Polarizability: 14.125×10^-24cm³; (17)Surface Tension: 26.5 dyne/cm; (18)Density: 0.821 g/cm³; (19)Flash Point: 29.444 °C; (20)Enthalpy of Vaporization: 39.139 kJ/mol; (21)Boiling Point: 154.63 °C at 760 mmHg; (22)Vapour Pressure: 3.1 mmHg at 25°C.

Preparation of Heptamethyleneimine: this chemical can be prepared by azocan-2-one at the temperature of 100 °C. This reaction will need reagent HSiEt₃ and solvent toluene. This reaction will also need catalyst Ru₃(CO)₁₂. The yield is about 95.9%.

Uses of Heptamethyleneimine: it can be used to produce 1-phenyloctahydroazocine by heating. It will need reagent 50% NaNH₂ and solvent toluene with the reaction time of 18 hours. The yield is about 99%.

When you are using this chemical, please be cautious about it as the following:
This chemical is flammable and can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: C1CCCNCCC1
(2)Std. InChI: InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
(3)Std. InChIKey: QXNDZONIWRINJR-UHFFFAOYSA-N