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| CAS No.: | 102191-92-4 |
|---|---|
| Name: | (TERT-BUTYLDIMETHYLSILYLOXY)ACETALDEHYDE |
| Article Data: | 78 |
| Molecular Structure: | |
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| Formula: | C8H18O2Si |
| Molecular Weight: | 174.315 |
| Synonyms: | Acetaldehyde,[[(1,1-dimethylethyl)dimethylsilyl]oxy]- (9CI);(tert-Butyldimethylsilanyloxy)acetaldehyde;(tert-Butyldimethylsiloxy)acetaldehyde;(tert-Butyldimethylsilyloxy)acetaldehyde;2-(Butyldimethylsilyl)-2-(oxo)acetaldehyde;2-(tert-Butyldimethylsilyloxy)acetaldehyde;2-[(tert-Butyl)dimethylsiloxy]acetaldehyde;2-[(tert-Butyldimethylsilanyl)oxy]acetaldehyde;2-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]acetaldehyde;Dimethyl-tert-butylsilyloxyacetaldehyde; |
| Density: | 0.871 g/cm3 |
| Melting Point: | 165-167 oC |
| Boiling Point: | 161 °C at 760 mmHg |
| Flash Point: | 42.7 °C |
| Appearance: | Clear colorless to straw colored liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1989 |
| PSA: | 26.30000 |
| LogP: | 2.20710 |
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Specification
The tert-Butyldimethylsilyloxy)acetaldehyde, with the CAS registry number 102191-92-4, has the systematic name of {[tert-butyl(dimethyl)silyl]oxy}acetaldehyde. It is a kind of clear colorless to straw colored liquid, and belongs to the following product categories: Aldehydes; C8; Carbonyl Compounds. The molecular formula of the chemical is C8H18O2Si. What's more, it should be stored below 5°C.
The characteristics of tert-Butyldimethylsilyloxy)acetaldehyde are as followings: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 57.09; (6)ACD/BCF (pH 7.4): 57.09; (7)ACD/KOC (pH 5.5): 629.47; (8)ACD/KOC (pH 7.4): 629.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 49.72 cm3; (15)Molar Volume: 200 cm3; (16)Polarizability: 19.71×10-24cm3; (17)Surface Tension: 21.9 dyne/cm; (18)Density: 0.871 g/cm3; (19)Flash Point: 42.7 °C; (20)Enthalpy of Vaporization: 39.76 kJ/mol; (21)Boiling Point: 161 °C at 760 mmHg; (22)Vapour Pressure: 2.32 mmHg at 25°C.
Preparationof Methyl orotate: This chemical can be prepared by 2-tert-butyldimethylsilyloxy-ethanol. The reaction will need reagent oxalyl chloride, DMSO and pyridine, and the menstruum CH2Cl2. The reaction temperature is -65°C, and the yield is about 91%.
Uses of Methyl orotate: It can react with dichloro-acetic acid tert-butyl ester to produce tert-butyl-2-chloro-2,3-epoxy-4-tert-butyldimethylsilyloxy-butanoate. This reaction will need reagent KOtBu, and the menstruum tetrahydrofuran. The reaction time is 35 minutes with temperature -20°C to room temperature, and the yield is about 64%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CCO[Si](C(C)(C)C)(C)C
(2)InChI: InChI=1/C8H18O2Si/c1-8(2,3)11(4,5)10-7-6-9/h6H,7H2,1-5H3
(3)InChIKey: MEBFFOKESLAUSJ-UHFFFAOYAC