BENZYL TIGLATE

The 2-Butenoic acid,2-methyl-, phenylmethyl ester, (2E)-, with the CAS registry number 37526-88-8, is also known as Benzyl trans-2-methyl-2-butenoate. It belongs to the product category of Aromatic Esters. Its EINECS number is 253-544-8. This chemical's molecular formula is C₁₂H₁₄O₂ and molecular weight is 190.24. What's more, its systematic name is benzyl (2E)-2-methylbut-2-enoate. It should be sealed and stored in cool and dry places.

Physical properties of 2-Butenoic acid,2-methyl-, phenylmethyl ester, (2E)- are: (1)ACD/LogP: 3.35; (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: 1.516; (8)Molar Refractivity: 56 cm³; (9)Molar Volume: 185.1 cm³; (10)Polarizability: 22.2×10^-24 cm³; (11)Surface Tension: 35.2 dyne/cm; (12)Density: 1.027 g/cm³; (13)Flash Point: 135.9 °C; (14)Enthalpy of Vaporization: 50.58 kJ/mol; (15)Boiling Point: 267.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00802 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylmethanol and (E)-2-methyl-but-2-enoic acid at the ambient temperature. This reaction will need reagents DMAP, DCC and solvent CH₂Cl₂ with the reaction time of 10 hours. The yield is about 93%.

Uses of 2-Butenoic acid,2-methyl-, phenylmethyl ester, (2E)-: it can be used to produce 2-hydroxy-2-methyl-butyric acid benzyl ester at the temperature of 0 °C and at the pressure of 760.0002. It will need reagents phenylsilane, oxygen and solvent propan-2-ol. This reaction will also need catalyst bis(dipivaloylmethanato)manganese(II). The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCc1ccccc1)/C(=C/C)C
(2)InChI: InChI=1/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
(3)InChIKey: QRGSTISKDZCDHV-XCVCLJGOBP