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CAS No.: | 1900-58-9 |
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Name: | 4-TERT-BUTYLCYCLOHEXANONE DIETHYL ACETAL |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C14H28O2 |
Molecular Weight: | 228.375 |
Synonyms: | Cyclohexanone,4-tert-butyl-, diethyl acetal (7CI,8CI);Cyclohexane,4-tert-butyl-1,1-diethoxy-;4-tert-Butylcyclohexanone diethyl acetal;4-tert-Butyl-1,1-diethoxycyclohexane;AC1L3A86;CID137253;SBB008037; |
Density: | 0.89 g/cm3 |
Boiling Point: | 267.5 °C at 760 mmHg |
Flash Point: | 78.3 °C |
PSA: | 18.46000 |
LogP: | 3.99200 |
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The Cyclohexane,4-(1,1-dimethylethyl)-1,1-diethoxy- with CAS registry number of 1900-58-9 is also known as 4-tert-Butylcyclohexanone diethyl acetal. The IUPAC name is 4-tert-Butyl-1,1-diethoxycyclohexane. In addition, the formula is C14H28O2 and the molecular weight is 228.37.
Physical properties about Cyclohexane,4-(1,1-dimethylethyl)-1,1-diethoxy- are: (1)ACD/LogP: 4.08; (2)ACD/LogD (pH 5.5): 4.08; (3)ACD/LogD (pH 7.4): 4.08; (4)ACD/BCF (pH 5.5): 742.7; (5)ACD/BCF (pH 7.4): 742.7; (6)ACD/KOC (pH 5.5): 3949.38; (7)ACD/KOC (pH 7.4): 3949.38; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.448; (11)Molar Refractivity: 68.29 cm3; (12)Molar Volume: 254.8 cm3; (13)Surface Tension: 29.2 dyne/cm; (14)Density: 0.89 g/cm3; (15)Flash Point: 78.3 °C; (16)Enthalpy of Vaporization: 48.52 kJ/mol; (17)Boiling Point: 267.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0134 mmHg at 25 °C.
Uses of Cyclohexane,4-(1,1-dimethylethyl)-1,1-diethoxy-: it is used to produce 4-tert-butyl-cyclohexanone. The reaction occurs with reagent P2I4 and solvent CH2Cl2 at the temperature of 60 °C for 6 hours. The yield is about 65%.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC1(CCC(CC1)C(C)(C)C)OCC
2. InChI: InChI=1S/C14H28O2/c1-6-15-14(16-7-2)10-8-12(9-11-14)13(3,4)5/h12H,6-11H2,1-5H3
3. InChIKey: QTSXNUWFLGKEKB-UHFFFAOYSA-N