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| CAS No.: | 194032-42-3 |
|---|---|
| Name: | TETRT-BUTYL5-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C11H22N2O2 |
| Molecular Weight: | 214.308 |
| Synonyms: | tetrt-Butyl 5-methyl-1,4-diazepane-1-carboxylate; |
| Density: | 0.98 g/cm3 |
| Boiling Point: | 288.3 °C at 760 mmHg |
| Flash Point: | 128.2 °C |
| PSA: | 41.57000 |
| LogP: | 1.87200 |
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Specification
This chemical has the systematic name tetrt-Butyl 5-methyl-1,4-diazepane-1-carboxylate. With the CAS number 194032-42-3, it is also called 1H-1,4-Diazepine-1-carboxylicacid, hexahydro-5-methyl-, 1,1-dimethylethyl ester. Its molecular formula is C11H22N2O2 and its molecular weight is 214.30. It should be stored in dry and cool environment.
The properties of the tetrt-Butyl 5-methyl-1,4-diazepane-1-carboxylate are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 41.57 Å2; (11)Index of Refraction: 1.456; (12)Molar Refractivity: 59.49 cm3; (13)Molar Volume: 218.4 cm3; (14)Polarizability: 23.58×10-24cm3; (15)Surface Tension: 30.9 dyne/cm; (16)Enthalpy of Vaporization: 52.76 kJ/mol; (17)Vapour Pressure: 0.00235 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCC(C)NCC1
(2)InChI: InChI=1/C11H22N2O2/c1-9-5-7-13(8-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
(3)InChIKey: SVMXIQUBNSPVCB-UHFFFAOYAQ