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| CAS No.: | 7065-46-5 |
|---|---|
| Name: | 3,3-Dimethylbutyryl chloride |
| Article Data: | 45 |
| Molecular Structure: | |
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|
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| Formula: | C6H11ClO |
| Molecular Weight: | 134.606 |
| Synonyms: | Butyrylchloride, 3,3-dimethyl- (6CI,7CI,8CI);3,3-Dimethylbutanoic acid chloride;3,3-Dimethylbutanoyl chloride;3,3-Dimethylbutyric acid chloride;tert-Butylacetyl chloride; |
| EINECS: | 230-356-4 |
| Density: | 0.988 g/cm3 |
| Boiling Point: | 131.8 °C at 760 mmHg |
| Flash Point: | 30.2 °C |
| Solubility: | Reacts with water. |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 10-24 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 2924 3/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.18800 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride at 25℃; for 20h; | 86% |
| With thionyl chloride for 2.5h; Heating; | 76.2% |
| With thionyl chloride |
- 217300-12-4
2-Hydrazono-3,3-dimethyl-butyric acid
- 7065-46-5
3,3-dimethylbutanoic acid chloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KOH / Heating 2: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N2H4 / triethylene glycol 2: KOH / Heating 3: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Cr2O3-H2SO4 2: NaOBr 3: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOBr 2: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| In dichloromethane at 25℃; for 12h; |
- 509150-37-2
ethyl 5-amino-1-(2-fluorobenzyl)-1H-indole-2-carboxylate
- 7065-46-5
3,3-dimethylbutanoic acid chloride
- 509150-38-3
ethyl 5-[(3,3-dimethylbutanoyl)-amino]-1-(2-fluorobenzyl)-1H-indole-2-carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; | 100% |
| With triethylamine In dichloromethane at 0 - 20℃; | 98% |
- 7065-46-5
3,3-dimethylbutanoic acid chloride
- 910791-71-8
5-[(2-benzyloxy-ethyl)-(3,3-dimethylbutyryl)-amino]-benzo[b]thiophene-2-carboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h; | 100% |
- 7065-46-5
3,3-dimethylbutanoic acid chloride
- 30273-42-8
2-methyl-4-bromo-6-chloroaniline
- 1009344-73-3
N-(4-Bromo-2-chloro-6-methylphenyl)-3,3-dimethyl butanamide
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 20℃; for 4h; | 100% |
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Specification
This chemical is called Butanoyl chloride, 3,3-dimethyl-, and its CAS registry number is 7065-46-5. With the molecular formula of C6H11ClO, its molecular weight is 134.61. Additionally, it's used for organic synthesis.
Other characteristics of the Butanoyl chloride, 3,3-dimethyl- can be summarised as followings: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.5; (6)ACD/BCF (pH 7.4): 28.5; (7)ACD/KOC (pH 5.5): 382.79; (8)ACD/KOC (pH 7.4): 382.79; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 34.69 cm3; (15)Molar Volume: 136.1 cm3; (16)Polarizability: 13.75×10-24cm3; (17)Surface Tension: 26.7 dyne/cm; (18)Density: 0.988 g/cm3; (19)Flash Point: 30.2 °C; (20)Enthalpy of Vaporization: 36.94 kJ/mol; (21)Boiling Point: 131.8 °C at 760 mmHg; (22)Vapour Pressure: 9.14 mmHg at 25°C.
Production method of this chemical: The Butanoyl chloride, 3,3-dimethyl- could be obtained by the reactant of 3,3-dimethyl-butyric acid. This reaction needs the reagent of SOCl2.
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Uses of this chemical: The Butanoyl chloride, 3,3-dimethyl- could react with ethanol, and obtain the 3,3-dimethyl-butyric acid ethyl ester. This reaction needs the reagent of Et3N, and the solvent of diethyl ether. The yield is 58 %. In addition, this reaction should be taken for 45 minutes at the temperature of 0-20 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is flammable. It causes burns. You should wear suitable protective clothing to avoid contacting with skin and eyes. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: ClC(=O)CC(C)(C)C
2.InChI: InChI=1/C6H11ClO/c1-6(2,3)4-5(7)8/h4H2,1-3H3
3.InChIKey: BUTKIHRNYUEGKB-UHFFFAOYAV