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| CAS No.: | 1070-83-3 |
|---|---|
| Name: | 3,3-Dimethylbutyric acid |
| Article Data: | 80 |
| Molecular Structure: | |
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|
|
| Formula: | C6H12O2 |
| Molecular Weight: | 116.16 |
| Synonyms: | Butyricacid, 3,3-dimethyl- (6CI,7CI,8CI);Butyric acid, b,b-dimethyl- (3CI);3,3-Dimethylbutanoic acid;NSC 4537;tert-Butylaceticacid; |
| EINECS: | 213-982-2 |
| Density: | 0.95 g/cm3 |
| Melting Point: | -11 °C(lit.) |
| Boiling Point: | 187.3 °C at 760 mmHg |
| Flash Point: | 80.6 °C |
| Solubility: | Soluble in water (19g/L). |
| Appearance: | clear colorless crystal |
| Hazard Symbols: |
 C, Xi
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 37.30000 |
| LogP: | 1.50720 |
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| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; 7-(trifluoromethyl)-1,10-ethyleneisoalloxazinium chloride In water; acetonitrile at 85℃; for 18h; | 98% |
| With oxygen; copper(II) acetate monohydrate; cobalt(II) diacetate tetrahydrate In water at 20℃; under 760.051 Torr; for 3h; | 95% |
| With N-hydroxyphthalimide; oxygen In acetonitrile at 30℃; for 3h; Schlenk technique; | 83% |
| With N-hydroxyphthalimide; oxygen In acetonitrile at 30℃; under 760.051 Torr; for 3h; Catalytic behavior; Solvent; Schlenk technique; | 83% |
| With dihydrogen peroxide; benzeneseleninic acid In tetrahydrofuran for 2h; Heating; | 76 % Chromat. |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 2℃; for 0.75h; | 90% |
| With sulfuric acid; boron trifluoride | |
| (i) H2SO4, BF3, (ii) aq. H2SO4; Multistep reaction; | |
| With sulfuric acid at 0 - 5℃; for 1.25h; |
- 90893-24-6
3,3-dimethyl-1-butynyl tosylate
- 1070-83-3
tert-Butylacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In acetonitrile for 24h; Heating; | 90% |
| With hydrogenchloride In acetonitrile for 24h; Mechanism; Heating; other alkynyl tosylate; | 90% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; oxygen In 1,2-dimethoxyethane at 20℃; for 14h; | 85% |
| With alkaline KMNO4 at 4℃; |
| Conditions | Yield |
|---|---|
| With boron trifluoride In sulfuric acid 1.) 5-15 deg C, 3 h, 2.) 10 deg C, 0.5 h; | 81% |
| With sulfuric acid at 6℃; for 2h; | 77% |
| (i) H2SO4, BF3, (ii) aq. H2SO4; Multistep reaction; |
- 140614-17-1
neo-hexylboronic acid
- 1070-83-3
tert-Butylacetic acid
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide In dichloromethane; acetic acid at 25℃; for 12h; | 80% |
- 1070-83-3
tert-Butylacetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dihydrogen peroxide In tetrahydrofuran; methanol at 20℃; for 4h; | 68% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 5℃; for 0.5h; | 55% |
| Conditions | Yield |
|---|---|
| With copper(II) oxide at 300℃; Gas phase; | A n/a B 30% |
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Specification
This chemical is called Butanoicacid, 3,3-dimethyl-, and its CAS registry number is 1070-83-3. With the molecular formula of C6H12O2, its molecular weight is 116.16. Additionally, its product category is Organic Acids.
Other characteristics of the Butanoicacid, 3,3-dimethyl- can be summarised as followings: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 31.37 cm3; (15)Molar Volume: 122.2 cm3; (16)Polarizability: 12.43×10-24cm3; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 80.6 °C; (20)Enthalpy of Vaporization: 46.69 kJ/mol; (21)Boiling Point: 187.3 °C at 760 mmHg; (22)Vapour Pressure: 0.286 mmHg at 25°C.
Production method of this chemical: The Butanoicacid, 3,3-dimethyl- could be obtained by the reactant of 3,3-dimethyl-butan-1-ol. This reaction needs the reagent of alkaline KMnO4. The temperature is 4 °C.
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Uses of this chemical: The 3,3-dimethyl-butyryl chloride could be obtained by the reactant of Butanoicacid, 3,3-dimethyl-. This reaction needs the reagent of SOCl2. The yield is 76.2 %. It should be taken for 2.5 hours.
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When you are using this chemical, please be cautious about it as the following: This chemical 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: O=C(O)CC(C)(C)C
2.InChI: InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
3.InChIKey: MLMQPDHYNJCQAO-UHFFFAOYAR