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| CAS No.: | 178242-64-3 |
|---|---|
| Name: | (1-Amino-cyclohexyl)-acetic acid methyl ester |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H17NO2 |
| Molecular Weight: | 171.239 |
| Synonyms: | Methyl 2-(1-aminocyclohexyl)acetate;Methyl (1-aminocyclohexyl)acetate; |
| Density: | 1.007 g/cm3 |
| Boiling Point: | 228.877 °C at 760 mmHg |
| Flash Point: | 95.994 °C |
| PSA: | 52.32000 |
| LogP: | 1.91140 |
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Specification
The Cyclohexaneacetic acid,1-amino-, methyl ester, with the CAS registry number 178242-64-3, is also known as Methyl (1-aminocyclohexyl)acetate. This chemical's molecular formula is C9H17NO2 and molecular weight is 171.13. What's more, its systematic name is methyl 2-(1-aminocyclohexyl)acetate.
Physical properties of Cyclohexaneacetic acid,1-amino-, methyl ester are: (1)ACD/LogP: 1.21; (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: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 52.32 Å2; (11)Index of Refraction: 1.463; (12)Molar Refractivity: 46.863 cm3; (13)Molar Volume: 170.017 cm3; (14)Polarizability: 18.578×10-24cm3; (15)Surface Tension: 38.365 dyne/cm; (16)Density: 1.007 g/cm3; (17)Flash Point: 95.994 °C; (18)Enthalpy of Vaporization: 46.548 kJ/mol; (19)Boiling Point: 228.877 °C at 760 mmHg; (20)Vapour Pressure: 0.072 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CC1(CCCCC1)N
(2)Std. InChI: InChI=1S/C9H17NO2/c1-12-8(11)7-9(10)5-3-2-4-6-9/h2-7,10H2,1H3
(3)Std. InChIKey: RLMHBOGYHKMLFN-UHFFFAOYSA-N