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| CAS No.: | 589-66-2 |
|---|---|
| Name: | Isobutyl 2-butenoate |
| Molecular Structure: | |
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| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | Crotonicacid, isobutyl ester (6CI,8CI);2-Methylpropyl crotonate;Isobutyl 2-butenoate;Isobutyl crotonate; |
| EINECS: | 209-658-5 |
| Density: | 0.89g/cm3 |
| Boiling Point: | 166.4 °C at 760 mmHg |
| Flash Point: | 55 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36/37/39 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 1.76170 |
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Specification
The Isobutyl 2-butenoate, with CAS registry number 589-66-2, has the systematic name of 2-methylpropyl (2E)-but-2-enoate. The main use of this chemical is for the apple, banana, blueberry essence. And this chemical can be prepared by crotonic acid and isobutyl alcohol. After heating and esterification of these two chemicals with sulfuric acid, you can get this chemical.
Physical properties of Isobutyl 2-butenoate: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.43; (8)Molar Refractivity: 40.9 cm3; (9)Molar Volume: 158 cm3; (10)Polarizability: 16.21×10-24cm3; (11)Surface Tension: 26.8 dyne/cm; (12)Enthalpy of Vaporization: 40.29 kJ/mol; (13)Vapour Pressure: 1.79 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Trimesic acid irritates to eyes, respiratory system and skin. This chemical is flammable, so keep it away from sources of ignition. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact 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(OCC(C)C)/C=C/C
(2)InChI: InChI=1/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
(3)InChIKey: XDOWKOALJBOBBL-SNAWJCMRBD
(4)Std. InChI: InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+
(5)Std. InChIKey: XDOWKOALJBOBBL-SNAWJCMRSA-N