Basic information
- Name:
4-Pentenoic acid,3,3-dimethyl-, methyl ester
- Superlist Name:
- Methyl 3,3-dimethylpent-4-enoate
- CAS No.:
63721-05-1
- Molecular Structure:
- Formula:
- C8H14O2
- Molecular Weight:
- 142.20
- 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
- Boiling Point:
- 136.3 °C at 760 mmHg
- Flash Point:
- 40.4 °C
- Risk Codes:
- 10
- Safety Description:
- 16 Details
- Transport Information:
- UN 3272
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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%.
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
