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| CAS No.: | 23363-88-4 |
|---|---|
| Name: | 4-ACETAMIDOCYCLOHEXANOL |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C8H15NO2 |
| Molecular Weight: | 157.213 |
| Synonyms: | 4-Acetamidocyclohexanol;NSC 130812; |
| EINECS: | 245-613-6 |
| Density: | 1.07 g/cm3 |
| Melting Point: | 162 °C |
| Boiling Point: | 357.2 °C at 760 mmHg |
| Flash Point: | 169.8 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 49.33000 |
| LogP: | 0.81690 |
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Specification
The IUPAC name of 4-Acetamidocyclohexanol is N-(4-hydroxycyclohexyl)acetamide. With the CAS registry number 23363-88-4 and EINECS 245-613-6, it is also named as acetamide, N-(4-hydroxycyclohexyl)-. It is the mixture of cis- and trans-.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.96; (8)ACD/KOC (pH 7.4): 9.96; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 42.29 cm3; (15)Molar Volume: 146 cm3; (16)Polarizability: 16.76×10-24 cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Enthalpy of Vaporization: 69.76 kJ/mol; (19)Vapour Pressure: 1.54E-06 mmHg at 25°C; (20)Rotatable Bond Count: 1; (21)Tautomer Count: 2; (22)Exact Mass: 157.110279; (23)MonoIsotopic Mass: 157.110279; (24)Topological Polar Surface Area: 49.3; (25)Heavy Atom Count: 11; (26)Complexity: 139.
Preparation of 4-Acetamidocyclohexanol: It can be obtained by N-(4-Hydroxycyclohexyl)acetamid. This reaction needs reagent Jones Reagens and solvent water at temperature of 20 °C. The yield is 78%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(NC1CCC(O)CC1)C
2. InChI:InChI=1/C8H15NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7-8,11H,2-5H2,1H3,(H,9,10)
3. InChIKey:HWAFCRWGGRVEQL-UHFFFAOYAR