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| CAS No.: | 63721-05-1 |
|---|---|
| Name: | 4-Pentenoic acid,3,3-dimethyl-, methyl ester |
| Article Data: | 7 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | 3,3-Dimethyl-4-pentenoicacid methyl ester;Penten-4-oic acid, 3,3-dimethyl, methyl ester; |
| EINECS: | 264-431-8 |
| Density: | 0.893 g/cm3 |
| Melting Point: | N/A |
| Boiling Point: | 136.3 °C at 760 mmHg |
| Flash Point: | 40.4 °C |
| Solubility: | N/A |
| Appearance: | Colorless transparen tliquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 1.76170 |
Trimethyl orthoacetate
2-methyl-3-buten-2-ol
methyl 3,3-dimethyl-4-penteneoate
| Conditions | Yield |
|---|---|
| With phosphoric acid at 190℃; under 9750.98 Torr; for 20h; Temperature; Claisen Rearrangement; | 97.2% |
Trimethyl orthoacetate
3-methyl-2-buten-1-ol
methyl 3,3-dimethyl-4-penteneoate
| Conditions | Yield |
|---|---|
| With phosphoric acid | 82.8% |
| With propionic acid at 145℃; for 2h; | 81% |
| With oenanthic acid at 180℃; | 80% |
2-(1,1-dimethylallyl)malonic acid dimethyl ester
methyl 3,3-dimethyl-4-penteneoate
| Conditions | Yield |
|---|---|
| With sodium cyanide In water; dimethyl sulfoxide at 160℃; | 60% |
α,α-dimethyl allyl methyl carbonate
methyl 3,3-dimethyl-4-penteneoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: BSA / Mo(CO)6 / toluene / 100 °C 2: 60 percent / NaCN / dimethylsulfoxide; H2O / 160 °C View Scheme |
| Conditions | Yield |
|---|---|
| With B(C6F5)3 In methanol |
methyl 3,3-dimethyl-4-penteneoate
3,3-dimethyl-4-pentenol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 0.166667h; Reduction; | 100% |
| With lithium aluminium tetrahydride In diethyl ether for 3h; Reflux; | 95% |
| Stage #1: methyl 3,3-dimethyl-4-penteneoate With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1h; Stage #2: With water; sodium sulfate In tetrahydrofuran at 0℃; | 93% |
methyl 3,3-dimethyl-4-penteneoate
3,3-dimethylpent-4-enoic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl 3,3-dimethyl-4-penteneoate With sodium hydroxide In water Reflux; Stage #2: With hydrogenchloride In water at 20℃; | 100% |
| Stage #1: methyl 3,3-dimethyl-4-penteneoate With sodium hydroxide for 5h; Reflux; Stage #2: With hydrogenchloride In water | 90.6% |
| With potassium hydroxide; sulfuric acid In ethanol | 77% |
1,1,1-Trichloro-2,2,2-trifluoroethane
methyl 3,3-dimethyl-4-penteneoate
3,3-dimethyl-4,6,6-trichloro-7,7,7-trifluoro-enanthic acid methyl ester
| Conditions | Yield |
|---|---|
| With dibenzoyl peroxide In tert-butyl alcohol at 115℃; under 2625.26 Torr; Reagent/catalyst; Temperature; | 99% |
| With tert-butyl peroxyneodecanoate at 60℃; for 6h; Reagent/catalyst; Inert atmosphere; Autoclave; Green chemistry; | 99.2% |
| With ethanolamine; copper(l) chloride In tert-butyl alcohol for 12h; Inert atmosphere; Reflux; Large scale; | 93.5% |
| Stage #1: 1,1,1-Trichloro-2,2,2-trifluoroethane With ethanolamine; copper(l) chloride In tert-butyl alcohol at 80℃; for 0.666667h; Inert atmosphere; Autoclave; Stage #2: methyl 3,3-dimethyl-4-penteneoate In tert-butyl alcohol under 3000.3 Torr; for 14h; Inert atmosphere; Autoclave; |
carbon tetrabromide
methyl 3,3-dimethyl-4-penteneoate
| Conditions | Yield |
|---|---|
| With dibenzoyl peroxide at 80℃; for 6h; Inert atmosphere; Autoclave; Green chemistry; | 98.3% |
| Conditions | Yield |
|---|---|
| With diacetyl peroxide at 80℃; for 6h; Inert atmosphere; Autoclave; Green chemistry; | 98.1% |
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The CAS registry number of 4-Pentenoic acid,3,3-dimethyl-, methyl ester is 63721-05-1. With the EINECS registry number 264-431-8, its systematic name is methyl 3,3-dimethylpent-4-enoate. In addition, the molecular formula is C8H14O2 and the molecular weight is 142.20. What's more, it is a colorless clear liquid and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.15; (2)ACD/LogD (pH 5.5): 2.15; (3)ACD/LogD (pH 7.4): 2.15; (4)ACD/BCF (pH 5.5): 25.37; (5)ACD/BCF (pH 7.4): 25.37; (6)ACD/KOC (pH 5.5): 352.24; (7)ACD/KOC (pH 7.4): 352.24; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.423; (12)Molar Refractivity: 40.57 cm3; (13)Molar Volume: 159.2 cm3; (14)Polarizability: 16.08 ×10-24cm3; (15)Surface Tension: 25.9 dyne/cm; (16)Density: 0.893 g/cm3; (17)Flash Point: 40.4 °C; (18)Enthalpy of Vaporization: 37.37 kJ/mol; (19)Boiling Point: 136.3 °C at 760 mmHg; (20)Vapour Pressure: 7.43 mmHg at 25°C.
Preparation of 4-Pentenoic acid,3,3-dimethyl-, methyl ester: it can be prepared by 3-methyl-2-butenol and trimethyl orthoacetate in the presence of catalyst phenol. Add these raw materials into the reactor with stirring. Then heat the mixture to 95 °C and react for 2-3 hours. Next, heat the reaction solution to 140 °C in an hour and react for 20 hours. After this reaction, you should collect 70-71 °C(8.00kPa) fractions through vacuum distillation.
Uses of 4-Pentenoic acid,3,3-dimethyl-, methyl ester: it can react with formic acid to get 3,3-dimethyl-hexanedioic acid 1-methyl ester. This reaction will need reagent CO, catalysts 10 percent Pd/C and dppb and solvent 1,2-dimethoxy-ethane. The reaction time is 24 hours at reaction temperature of 150 °C. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. You should keep it away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(/C=C)(C)C
(2)Std. InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
(3)Std. InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
