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| CAS No.: | 27489-62-9 |
|---|---|
| Name: | trans-4-Aminocyclohexanol |
| Article Data: | 19 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H13NO |
| Molecular Weight: | 115.175 |
| Synonyms: | 4-trans-Hydroxycyclohexylamine;trans-1,4-Cyclohexanolamine;trans-1-Amino-4-cyclohexanol;trans-4-Amino-1-cyclohexanol;trans-4-Hydroxycyclohexylamine; |
| EINECS: | 248-492-8 |
| Density: | 1.037 g/cm3 |
| Melting Point: | 108-113 °C |
| Boiling Point: | 201.1 °C at 760 mmHg |
| Flash Point: | 75.4 °C |
| Solubility: | soluble in chloroform and other organic solvents |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi,  C
|
| Risk Codes: | 36/37/38-34 |
| Safety: | 26-37/39-45-36/37/39 |
| PSA: | 46.25000 |
| LogP: | 0.94890 |
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Specification
The IUPAC name of trans-4-Amino cyclohexanol is 4-aminocyclohexan-1-ol. With the CAS registry number 27489-62-9, it is also named as Cyclohexanol, 4-amino-, trans-. The product's categories are Amines; Blocks; Building Blocks; Chiral; Ambroxol. It is white to light yellow crystal powder which is soluble in chloroform and other organic solvents. In addition, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.502; (10)Molar Refractivity: 32.81 cm3; (11)Molar Volume: 111 cm3; (12)Polarizability: 13×10-24 cm3; (13)Surface Tension: 38.6 dyne/cm; (14)Enthalpy of Vaporization: 50.88 kJ/mol; (15)Vapour Pressure: 0.0773 mmHg at 25°C; (16)Exact Mass: 115.099714; (17)MonoIsotopic Mass: 115.099714; (18)Topological Polar Surface Area: 46.2; (19)Heavy Atom Count: 8; (20)Complexity: 66.9.
Preparation of trans-4-Amino cyclohexanol: It can be obtained from 1,4-cyclohexanedione oxime by the deoxidation of lithium aluminium hydride reduction.
Uses of trans-4-Amino cyclohexanol: It is used as raw material in organic synthesis and is an important intermediate in the synthesis of drugs such as Ambroxol hydrochloride. It can react with butyric acid-(2-chloro-ethyl ester) to get butyric acid 4-amino-cyclohexyl ester. This reaction needs catalytic agent Aspergillus niger lipase and solvent 2-methyl-butan-2-ol at temperature of 45 °C. The reaction time is 2 days. The yield is 42%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:N[C@@H]1CC[C@@H](O)CC1
2. InChI:InChI=1/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6-
3. InChIKey:IMLXLGZJLAOKJN-IZLXSQMJBQ