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| CAS No.: | 18707-60-3 |
|---|---|
| Name: | methyl crotonate |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C5H8O2 |
| Molecular Weight: | 100.117 |
| Synonyms: | Crotonicacid, methyl ester (6CI,8CI);1-(Methoxycarbonyl)propene;Methyl 2-butenoate;Methyl crotonate;NSC 18745;NSC 44868; |
| EINECS: | 210-793-7 |
| Density: | 0.925 g/cm3 |
| Melting Point: | 122-124℃ |
| Boiling Point: | 121 °C at 760 mmHg |
| Flash Point: | 4.4 °C |
| Solubility: | IMMISCIBLE |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 0.73550 |
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Specification
This chemical is called methyl crotonate, and its systematic name is methyl but-2-enoate. With the molecular formula of C5H8O2, its molecular weight is 100.12. The CAS registry number of this chemical is 18707-60-3.
Other characteristics of the methyl crotonate can be summarised as followings: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.89; (6)ACD/BCF (pH 7.4): 5.89; (7)ACD/KOC (pH 5.5): 123.92; (8)ACD/KOC (pH 7.4): 123.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 27.04 cm3; (15)Molar Volume: 108.1 cm3; (16)Polarizability: 10.72×10-24cm3; (17)Surface Tension: 25.4 dyne/cm; (18)Density: 0.925 g/cm3; (19)Flash Point: 4.4 °C; (20)Enthalpy of Vaporization: 35.91 kJ/mol; (21)Boiling Point: 121 °C at 760 mmHg; (22)Vapour Pressure: 14.9 mmHg at 25°C.
Production method of this chemical: The methyl crotonate could be obtained by the reactants of 4-methyl-oxetan-2-one and methanol; potassium salt. This reaction needs the solvent of tetrahydrofuran. The yield is 87 %. In addition, this reaction should be taken for 15 minutes at the temperature of 20 °C.
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Uses of this chemical: The methyl crotonate could react with dimethylamine, and obtain the 3-dimethylamino-butyric acid methyl ester. This reaction needs the solvent of methanol. The yield is 95 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. For it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)C=CC
2.InChI: InChI=1/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3
3.InChIKey: MCVVUJPXSBQTRZ-UHFFFAOYAI