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| CAS No.: | 6243-10-3 |
|---|---|
| Name: | CYCLOHEXYL HEXANOATE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C12H22O2 |
| Molecular Weight: | 198.305 |
| Synonyms: | Cyclohexyl caproate;NSC 53960; |
| EINECS: | 228-354-3 |
| Density: | 0.935 g/cm3 |
| Boiling Point: | 248.873 °C at 760 mmHg |
| Flash Point: | 96.004 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 26.30000 |
| LogP: | 3.44260 |
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- Total:9 Page 1 of 1 1
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Specification
The Cyclohexyl hexanoate, with the CAS registry number 6243-10-3, is also known as Cyclohexyl caproate. Its EINECS number is 228-354-3. This chemical's molecular formula is C12H22O2 and molecular weight is 198.30. What's more, its systematic name is Cyclohexyl hexanoate.
Physical properties of Cyclohexyl hexanoate are: (1)ACD/LogP: 4.286; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1064.48; (6)ACD/BCF (pH 7.4): 1064.48; (7)ACD/KOC (pH 5.5): 5110.04; (8)ACD/KOC (pH 7.4): 5110.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 57.399 cm3; (15)Molar Volume: 212.105 cm3; (16)Polarizability: 22.755×10-24cm3; (17)Surface Tension: 32.0 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 96.004 °C; (20)Enthalpy of Vaporization: 48.608 kJ/mol; (21)Boiling Point: 248.873 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Preparation of Cyclohexyl hexanoate: this chemical can be prepared by hexanoic acid and cyclohexanol at the ambient temperature. This reaction will need reagents 2-chloro-1,3,5-trinitrobenzene, pyridine and solvent CH2Cl2 with the reaction time of 25 hours. The yield is about 93%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1CCCCC1)CCCCC
(2)Std. InChI: InChI=1S/C12H22O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h11H,2-10H2,1H3
(3)Std. InChIKey: DTNOERNOMHQUCN-UHFFFAOYSA-N