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| CAS No.: | 5856-77-9 |
|---|---|
| Name: | Butanoylchloride, 2,2-dimethyl- |
| Article Data: | 45 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H11ClO |
| Molecular Weight: | 134.606 |
| Synonyms: | Butyrylchloride, 2,2-dimethyl- (6CI,8CI);2,2-Dimethylbutanoyl chloride;2,2-Dimethylbutyric acid chloride; |
| EINECS: | 227-478-5 |
| Density: | 0.988 g/cm3 |
| Melting Point: | N/A |
| Boiling Point: | 131.8 °C at 760 mmHg |
| Flash Point: | 30.2 °C |
| Solubility: | Reacts with water. Soluble in chloroform and ethyl acetate. |
| Appearance: | clear to yellowish liquid |
| Hazard Symbols: |
 C
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| Risk Codes: | 10-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | N/A |
| PSA: | 17.07000 |
| LogP: | 2.18800 |
| Conditions | Yield |
|---|---|
| With thionyl chloride at 100℃; for 2h; | 76% |
| With oxalyl dichloride In dichloromethane at 20℃; for 1h; | 68.3% |
| With thionyl chloride |
| Conditions | Yield |
|---|---|
| With thionyl chloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium hydroxide; water / methanol / 65 °C 2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 17 h / 0 - 20 °C View Scheme |
3-amino-4-[(cyclohexylmethyl)amino]-benzonitrile
2,2-dimethylbutanoyl chloride
1-(cyclohexylmethyl)-2-(1,1-dimethylpropyl)-1H-benzimidazole-5-carbonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 3-amino-4-[(cyclohexylmethyl)amino]-benzonitrile; 2,2-dimethylbutanoyl chloride With dmap In dichloromethane at 0 - 20℃; Stage #2: In dichloromethane at 190℃; for 2h; Microwave irradiation; | 100% |
2,2-dimethylbutanoyl chloride
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; potassium iodide for 4 - 5h; Heating / reflux; | 100% |
2,2-dimethylbutanoyl chloride
5-amino-2,3-dihydrofuro<3,2-b>pyridine
N-(2,3-dihydrofuro[3,2-b]pyridin-5-yl)-2,2-dimethylbutyramide
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; for 1h; | 100% |
2,2-dimethylbutanoyl chloride
(S)-[1,1']-binaphthalenyl-2,2'-diol
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at -10 - 20℃; | 100% |
2,2-dimethylbutanoyl chloride
3,3',4,4'-tetra(2,2-dimethylbutyrylamido)biphenyl
| Conditions | Yield |
|---|---|
| Stage #1: 2,2-dimethylbutanoyl chloride; 3,3',4,4'-tetraaminobiphenyl tetrahydrochloride dihydrate In dichloromethane for 0.0833333h; Inert atmosphere; Stage #2: With triethylamine In dichloromethane at 20℃; for 18h; Inert atmosphere; | 99% |
Methyl 3-mercaptopropionate
2,2-dimethylbutanoyl chloride
methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate
| Conditions | Yield |
|---|---|
| Stage #1: Methyl 3-mercaptopropionate; 2,2-dimethylbutanoyl chloride In dichloromethane at 10℃; for 0.25h; Stage #2: With ammonia In dichloromethane at 0 - 65℃; for 1.8h; pH=7; Time; Solvent; | 98.4% |
| With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 2 - 25℃; for 2.16h; | 80% |
| at 50℃; for 18h; Temperature; | 79.5 g |
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The 2,2-Dimethylbutyryl chloride is an organic compound with the formula C6H11ClO. The IUPAC name of this chemical is 2,2-dimethylbutanoyl chloride. With the CAS registry number 5856-77-9, it is also named as butanoyl chloride, 2,2-dimethyl-. Besides, it should be stored in a dark cool and dry place. It is used as a pharmaceutical intermediate.
Physical properties about 2,2-Dimethylbutyryl chloride are: (1)ACD/LogP: 2.22; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 2.22; (4)ACD/BCF (pH 5.5): 28.5; (5)ACD/BCF (pH 7.4): 28.5; (6)ACD/KOC (pH 5.5): 382.79; (7)ACD/KOC (pH 7.4): 382.79; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.423; (12)Molar Refractivity: 34.69 cm3; (13)Molar Volume: 136.1 cm3; (14)Polarizability: 13.75×10-24cm3; (15)Surface Tension: 26.7 dyne/cm; (16)Density: 0.988 g/cm3; (17)Flash Point: 30.2 °C; (18)Enthalpy of Vaporization: 36.94 kJ/mol; (19)Boiling Point: 131.8 °C at 760 mmHg; (20)Vapour Pressure: 9.14 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,2-dimethyl-butyric acid. This reaction will need reagent oxalyl chloride, DMF and solvent CH2Cl2 by heating.
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Uses of 2,2-Dimethylbutyryl chloride: it can be used to produce 3,3-dimethyl-5-tetradecyn-4-one at temperature of 80 °C. It will need reagent CuI, triethylamine and solvent toluene with reaction time of 6 hours. The yield is about 50%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is can cause burns. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)C(C)(C)CC
(2)InChI: InChI=1/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
(3)InChIKey: LDJUYMIFFNTKOI-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
(5)Std. InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N
