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Methyl 3,3-dimethylpent-4-enoate

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Name

Methyl 3,3-dimethylpent-4-enoate

EINECS 264-431-8
CAS No. 63721-05-1 Density 0.893 g/cm3
PSA 26.30000 LogP 1.76170
Solubility N/A Melting Point N/A
Formula C8H14O2 Boiling Point 136.3 °C at 760 mmHg
Molecular Weight 142.198 Flash Point 40.4 °C
Transport Information UN 3272 Appearance Colorless transparen tliquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 63721-05-1 (Methyl 3,3-dimethylpent-4-enoate) Hazard Symbols R10:;
Synonyms

3,3-Dimethyl-4-pentenoicacid methyl ester;Penten-4-oic acid, 3,3-dimethyl, methyl ester;

Article Data 7

Methyl 3,3-dimethylpent-4-enoate Synthetic route

1445-45-0

Trimethyl orthoacetate

115-18-4

2-methyl-3-buten-2-ol

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

Conditions
ConditionsYield
With phosphoric acid at 190℃; under 9750.98 Torr; for 20h; Temperature; Claisen Rearrangement;97.2%
1445-45-0

Trimethyl orthoacetate

556-82-1

3-methyl-2-buten-1-ol

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

Conditions
ConditionsYield
With phosphoric acid82.8%
With propionic acid at 145℃; for 2h;81%
With oenanthic acid at 180℃;80%
74866-35-6

2-(1,1-dimethylallyl)malonic acid dimethyl ester

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

Conditions
ConditionsYield
With sodium cyanide In water; dimethyl sulfoxide at 160℃;60%
70908-42-8

α,α-dimethyl allyl methyl carbonate

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: BSA / Mo(CO)6 / toluene / 100 °C
2: 60 percent / NaCN / dimethylsulfoxide; H2O / 160 °C
View Scheme
74-85-1

ethene

120-82-1

1,2,4-Trichlorobenzene

A

CH2's

CH2's

B

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

Conditions
ConditionsYield
With B(C6F5)3 In methanol
63721-05-1

methyl 3,3-dimethyl-4-penteneoate

53589-56-3

3,3-dimethyl-4-pentenol

Conditions
ConditionsYield
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%
63721-05-1

methyl 3,3-dimethyl-4-penteneoate

7796-73-8

3,3-dimethylpent-4-enoic acid

Conditions
ConditionsYield
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 ethanol77%
354-58-5

1,1,1-Trichloro-2,2,2-trifluoroethane

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

72714-62-6

3,3-dimethyl-4,6,6-trichloro-7,7,7-trifluoro-enanthic acid methyl ester

Conditions
ConditionsYield
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;
558-13-4

carbon tetrabromide

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

methyl 3,3-dimethyl-4,6,6,6-tetrabromohexanoate

Conditions
ConditionsYield
With dibenzoyl peroxide at 80℃; for 6h; Inert atmosphere; Autoclave; Green chemistry;98.3%
78-99-9

1,1-dichloropropane

63721-05-1

methyl 3,3-dimethyl-4-penteneoate

C11H20Cl2O2

Conditions
ConditionsYield
With diacetyl peroxide at 80℃; for 6h; Inert atmosphere; Autoclave; Green chemistry;98.1%

Methyl 3,3-dimethylpent-4-enoate Specification

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%.

4-Pentenoic acid,3,3-dimethyl-, methyl ester can react with formic acid to get 3,3-dimethyl-hexanedioic acid 1-methyl ester

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

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