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5466-76-2

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Basic Information
CAS No.: 5466-76-2
Name: isopropyl p-methoxycinnamate
Article Data: 6
Molecular Structure:
Molecular Structure of 5466-76-2 (isopropyl p-methoxycinnamate)
Formula: C13H16O3
Molecular Weight: 220.268
Synonyms: Isopropyl 4-methoxycinnamate;Isopropyl p-methoxycinnamate;
EINECS: 226-774-1
Density: 1.06 g/cm3
Boiling Point: 333.4 °C at 760 mmHg
Flash Point: 137.7 °C
PSA: 35.53000
LogP: 2.66000
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Specification

The 2-Propenoic acid,3-(4-methoxyphenyl)-,1-methylethyl ester with CAS registry number of 5466-76-2 is also called Isopropyl 4-methoxycinnamate. The IUPAC name is propan-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate. Its EINECS registry number is 226-774-1. In addition, the molecular formula is C13H16O3 and the molecular weight is 220.26.

Physical properties about 2-Propenoic acid,3-(4-methoxyphenyl)-,1-methylethyl ester are: (1)ACD/LogP: 3.00; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 112.34; (5)ACD/BCF (pH 7.4): 112.34; (6)ACD/KOC (pH 5.5): 1021.86; (7)ACD/KOC (pH 7.4): 1021.86; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.532; (12)Molar Refractivity: 64.45 cm3; (13)Molar Volume: 207.7 cm3; (14)Polarizability: 25.55 ×10-24cm3; (15)Surface Tension: 35.8 dyne/cm; (16)Density: 1.06 g/cm3; (17)Flash Point: 137.7 °C; (18)Enthalpy of Vaporization: 57.63 kJ/mol; (19)Boiling Point: 333.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000137 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)\C=C\c1ccc(OC)cc1
(2)InChI: InChI=1/C13H16O3/c1-10(2)16-13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+
(3)InChIKey: XATKDVHSLQMHSY-RMKNXTFCBO