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2,2-Dimethylbutyryl chloride
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Name

2,2-Dimethylbutyryl chloride

 EINECS 227-478-5
CAS No. 5856-77-9 Density 0.988 g/cm3
PSA 17.07000 LogP 2.18800
Solubility Reacts with water. Soluble in chloroform and ethyl acetate. Melting Point N/A
Formula C6H11ClO Boiling Point 131.8 °C at 760 mmHg
Molecular Weight 134.606 Flash Point 30.2 °C
Transport Information N/A Appearance clear to yellowish liquid
Safety 26-36/37/39-45 Risk Codes 10-34
Molecular Structure Molecular Structure of 5856-77-9 (2,2-Dimethylbutyryl chloride) Hazard Symbols CorrosiveC
Synonyms

Butyrylchloride, 2,2-dimethyl- (6CI,8CI);2,2-Dimethylbutanoyl chloride;2,2-Dimethylbutyric acid chloride;

Article Data 45

2,2-Dimethylbutyryl chloride Synthetic route

595-37-9

2,2-dimethylbutyric acid

5856-77-9

2,2-dimethylbutanoyl chloride

Conditions
ConditionsYield
With thionyl chloride at 100℃; for 2h;76%
With oxalyl dichloride In dichloromethane at 20℃; for 1h;68.3%
With thionyl chloride
1070-83-3

tert-Butylacetic acid

5856-77-9

2,2-dimethylbutanoyl chloride

Conditions
ConditionsYield
With thionyl chloride
1070-83-3

tert-Butylacetic acid

98-88-4

benzoyl chloride

5856-77-9

2,2-dimethylbutanoyl chloride

813-67-2

2,2-dimethyl-butanoic acid methyl ester

5856-77-9

2,2-dimethylbutanoyl chloride

Conditions
ConditionsYield
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
809273-56-1

3-amino-4-[(cyclohexylmethyl)amino]-benzonitrile

5856-77-9

2,2-dimethylbutanoyl chloride

809273-57-2

1-(cyclohexylmethyl)-2-(1,1-dimethylpropyl)-1H-benzimidazole-5-carbonitrile

Conditions
ConditionsYield
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%

6(R)-[2-(8'(S)-hydroxy-2'(S),6'(R)-dimethyl-1',2',6',7',8',8a'(R)-hexahydronaphtyl-1'(S))ethyl]-4(R)-(dimethyltertbutylsilyloxy)-3,4,5,6-tetrahydro-2H-pyran-2-one

5856-77-9

2,2-dimethylbutanoyl chloride

6(R)-[2-(8'(S)-2'',2''-dimethylbutyryloxy-2'(S),6'(R)-dimethyl-1',2',6',7',8',8a'(R)-hexahydronaphthyl-1'(S))ethyl]-4(R)-(dimethyltertbutylsilyloxy)-3,4,5,6-tetrahydro-2H-pyran-2-one

Conditions
ConditionsYield
With 4-methyl-morpholine; potassium iodide for 4 - 5h; Heating / reflux;100%
5856-77-9

2,2-dimethylbutanoyl chloride

95837-11-9

5-amino-2,3-dihydrofuro<3,2-b>pyridine

1029128-34-4

N-(2,3-dihydrofuro[3,2-b]pyridin-5-yl)-2,2-dimethylbutyramide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 1h;100%
5856-77-9

2,2-dimethylbutanoyl chloride

18531-99-2

(S)-[1,1']-binaphthalenyl-2,2'-diol

(S)-2-(2,2-dimethylbutyryl)oxy-2'-hydroxy-1,1'-binaphthyl

Conditions
ConditionsYield
With triethylamine In dichloromethane at -10 - 20℃;100%
5856-77-9

2,2-dimethylbutanoyl chloride

3,3',4,4'-tetraaminobiphenyl tetrahydrochloride dihydrate

1184267-88-6

3,3',4,4'-tetra(2,2-dimethylbutyrylamido)biphenyl

Conditions
ConditionsYield
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%
2935-90-2

Methyl 3-mercaptopropionate

5856-77-9

2,2-dimethylbutanoyl chloride

938063-63-9

methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate

Conditions
ConditionsYield
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

2,2-Dimethylbutyryl chloride Specification

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.



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%.

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

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