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| CAS No.: | 25114-81-2 |
|---|---|
| Name: | Hexahydro-1H-azepine-1-carbaldehyde |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C7H13NO |
| Molecular Weight: | 127.186 |
| Synonyms: | 1-Azepinecarboxaldehyde,hexahydro- (5CI);1-Formyl-1H-hexahydroazepine;1-Formylperhydroazepine;Hexahydroazepine-1-carboxaldehyde;Hexamethyleneformamide;N-Formylhexahydroazepine;N-Formylhexamethylenimine;NSC 89712; |
| EINECS: | 246-630-1 |
| Density: | 1.043 g/cm3 |
| Boiling Point: | 241.1 °C at 760 mmHg |
| Flash Point: | 106.4 °C |
| PSA: | 20.31000 |
| LogP: | 1.59260 |
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Specification
The Hexahydro-1H-azepine-1-carbaldehyde with the CAS number 25114-81-2 is also called 1H-Azepine-1-carboxaldehyde,hexahydro-. Both the systematic name and IUPAC name are azepane-1-carbaldehyde. Its EINECS registry number is 246-630-1. The molecular formula is C7H13NO.
The properties of the chemical are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 2.42; (6)ACD/BCF (pH 7.4): 2.42; (7)ACD/KOC (pH 5.5): 65.59; (8)ACD/KOC (pH 7.4): 65.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 37.84 cm3; (15)Molar Volume: 121.8 cm3; (16)Polarizability: 15×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Enthalpy of Vaporization: 47.81 kJ/mol; (19)Vapour Pressure: 0.0365 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of azepane and Hex-1-en-2-yl formate. This reaction needs solvent ethyl acetate at Ambient temperature. The reaction time is 1 hour. The yield is 76%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=CN1CCCCCC1
(2)InChI: InChI=1/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2
(3)InChIKey: AIPVTTKYSPOWFO-UHFFFAOYAT