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Cas Database |
| Name |
2,2-Dimethylbutyric acid |
EINECS | 209-865-0 |
| CAS No. | 595-37-9 | Density | 0.95 g/cm3 |
| PSA | 37.30000 | LogP | 1.50720 |
| Solubility | N/A | Melting Point |
-14°C |
| Formula | C6H12O2 | Boiling Point | 187.3 °C at 760 mmHg |
| Molecular Weight | 116.16 | Flash Point | 80.6 °C |
| Transport Information | N/A | Appearance | white powder |
| Safety | 26-36/37-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Butyricacid, 2,2-dimethyl- (6CI,7CI,8CI);Butyric acid, a,a-dimethyl- (3CI);2,2-Dimethylbutanoic acid;NSC16045;NSC 741804;Neohexanoic acid;a,a-Dimethylbutanoic acid;a,a-Dimethylbutyric acid;Butanoic acid,2,2-dimethyl-; |
Article Data | 65 |
2,2-Dimethylbutyric acid Synthetic route
| Conditions | Yield |
|---|---|
| In tetrahydrofuran 1.) -30 deg C, 1 h, 2.) 0 deg C, 1 h; | 91% |
| Conditions | Yield |
|---|---|
| copper(l) iodide In tetrahydrofuran at 0℃; for 0.25h; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-methyl-2-butylchloride With magnesium In tetrahydrofuran; toluene at 50 - 90℃; for 2h; Stage #2: carbon dioxide In tetrahydrofuran; toluene at 35 - 45℃; for 1h; Stage #3: With hydrogenchloride In tetrahydrofuran; water; toluene for 4h; Reflux; | 72% |
| (i) Mg, THF, (ii) /BRN= 1900390/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With Ph4(CO)12; sulfuric acid at 20℃; under 760.051 Torr; for 1h; Carbonylation; | 68% |
| With sulfuric acid; water at 20℃; under 760.051 Torr; Product distribution; Carbonylation; hydrolysis; | 70 % Chromat. |
| Conditions | Yield |
|---|---|
| With sulfuric acid; pentane anschliessend mit Eiswasser; |
- 10276-09-2
2,2-dimethyl-but-3-enoic acid
- 595-37-9
2,2-dimethylbutyric acid
| Conditions | Yield |
|---|---|
| With ethyl acetate; platinum Hydrogenation; |
| Conditions | Yield |
|---|---|
| With chromium(III) oxide; sulfuric acid | |
| Multi-step reaction with 2 steps 1: copper / 250 - 300 °C View Scheme |
- 20654-46-0
2,2-dimethylbutanenitrile
- 595-37-9
2,2-dimethylbutyric acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 100 - 120℃; | |
| (i) H2SO4, (ii) aq. NaNO2; Multistep reaction; |
- 102014-33-5
2,2-dimethyl-n-butyramide
- 595-37-9
2,2-dimethylbutyric acid
| Conditions | Yield |
|---|---|
| With nitrosylsulfuric acid; sulfuric acid |
2,2-Dimethylbutyric acid Chemical Properties
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IUPAC Name: 2,2-dimethylbutanoic acid
Empirical Formula: C6H12O2
Molecular Weight: 116.1583
Canonical SMILES: CCC(C)(C)C(=O)O
InChI: InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey: VUAXHMVRKOTJKP-UHFFFAOYSA-N
Melting Point: -14 °C
Decomposition: 176-178 ºC
EINECS: 209-865-0
Index of Refraction: 1.426
Molar Refractivity: 31.37 cm3
Molar Volume: 122.2 cm3
Surface Tension: 30.6 dyne/cm
Density: 0.95 g/cm3
Flash Point: 80.6 °C
Enthalpy of Vaporization: 46.69 kJ/mol
Boiling Point: 187.3 °C at 760 mmHg
Vapour Pressure: 0.286 mmHg at 25 °C
Product Categories of 2,2-Dimethylbutyric acid (CAS NO.595-37-9): Organic acids; C6; Carbonyl Compounds; Carboxylic Acids
2,2-Dimethylbutyric acid Uses
2,2-Dimethylbutyric acid is mainly used in medicine intermediate ,pesticide intermediate,and lubricant, etc.
2,2-Dimethylbutyric acid Safety Profile
Hazard Codes:
Xi
Risk Statements:
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37: Wear suitable protective clothing and gloves
S36: Wear suitable protective clothing
2,2-Dimethylbutyric acid Specification
2,2-Dimethylbutyric acid (CAS NO.595-37-9), its Synonyms are Butanoic acid, 2,2-dimethyl- ;.alpha., .alpha.-Dimethylbutyric acid ;.alpha.,.alpha.-Dimethylbutanoic acid .
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