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42078-65-9

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Basic Information
CAS No.: 42078-65-9
Name: FEMA 2869
Article Data: 3
Molecular Structure:
Molecular Structure of 42078-65-9 (FEMA 2869)
Formula: C13H16O2
Molecular Weight: 204.269
Synonyms: Phenylethylsenecioate;
EINECS: 255-649-4
Density: 1.012 g/cm3
Boiling Point: 306.3 °C at 760 mmHg
Flash Point: 167.8 °C
PSA: 26.30000
LogP: 2.73850
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Specification

The 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester, with the CAS registry number of 42078-65-9, is also known as 2-Phenylethyl senecioate. Its EINECS registry number is 255-649-4. This chemical's molecular formula is C13H16O2 and molecular weight is 204.26. What's more, its IUPAC name is Phenethyl 3-methylbut-2-enoate.

Physical properties about 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 718.44; (6)ACD/BCF (pH 7.4): 718.44; (7)ACD/KOC (pH 5.5): 3856.61; (8)ACD/KOC (pH 7.4): 3856.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 60.64 cm3; (15)Molar Volume: 201.6 cm3; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 1.012 g/cm3; (18)Flash Point: 167.8 °C; (19)Enthalpy of Vaporization: 54.69 kJ/mol; (20)Boiling Point: 306.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000776 mmHg at 25 °C.

Preparation of 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester: this chemical is prepared by 2-Methyl-7-phenyl-5-oxahept-2-ene. This reaction needs reagents 1-(tert-Butylperoxy)-1, 2-benziodoxol-3(1H)-one and Cs2CO3. Meanwhile, it needs solvent Cyclohexane. The reaction time is 46 hours with reaction temperature of 25 °C. The yield is about 76 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCc1ccccc1)\C=C(/C)C
(2) InChI: InChI=1/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
(3) InChIKey: QTCRFFUEUAXZNW-UHFFFAOYAK