Basic information
- Name:
2-Propenoic acid,3-(4-methoxyphenyl)-, 2-ethylhexyl ester
- Superlist Name:
- Octyl 4-methoxycinnamate
- CAS No.:
5466-77-3
- Molecular Structure:
- Formula:
- C18H26O3
- Molecular Weight:
- 290.40
- Synonyms:
- 2-Ethylhexyl4-methoxycinnamate;2-Ethylhexyl p-methoxycinnamate;4-Methoxycinnamic acid2-ethylhexyl ester;Ethylhexyl p-methoxycinnamate;Eusolex UV-Pearls OMC;Octinoxate;Octylmethoxycinnamate;Octyl p-methoxycinnamate;Parsol MCX;Tinosorb OMC;Uvinul 3088;p-Methoxycinnamic acid 2-ethylhexyl ester;
- EINECS:
- 226-775-7
- Density:
- 1 g/cm3
- Boiling Point:
- 405.3 °C at 760 mmHg
- Flash Point:
- 171.6 °C
- Solubility:
- <0.1 g/100 mL at 27 °C in water
- Appearance:
- colourless or pale yellow liquid
- Safety Description:
- 24/25 Details
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Specification
The IUPAC name of Octyl 4-methoxycinnamate is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate. With the CAS registry number 5466-77-3, it is also named as 2-Ethylhexyl methoxycinnamate. The product's categories are Cosmetic Raw Material; UV-Absorber. It is colourless or pale yellow liquid which is probably combustible, stable and incompatible with strong oxidizing agents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.66; (4)ACD/LogD (pH 7.4): 5.66; (5)ACD/BCF (pH 5.5): 11740.24; (6)ACD/BCF (pH 7.4): 11740.24; (7)ACD/KOC (pH 5.5): 28488.09; (8)ACD/KOC (pH 7.4): 28488.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.515; (13)Molar Refractivity: 87.61 cm3; (14)Molar Volume: 290.3 cm3; (15)Polarizability: 34.73×10-24 cm3; (16)Surface Tension: 35.2 dyne/cm; (17)Enthalpy of Vaporization: 65.68 kJ/mol; (18)Vapour Pressure: 8.89E-07 mmHg at 25°C; (19)Rotatable Bond Count: 10; (20)Exact Mass: 290.188195; (21)MonoIsotopic Mass: 290.188195; (22)Topological Polar Surface Area: 35.5; (23)Heavy Atom Count: 21; (24)Complexity: 304.
Preparation of Octyl 4-methoxycinnamate: Adding p-toluenesulfonic acid to the mixture of octanol, anisaldehyde, malonic acid and pyridine. After esterification, we carry on neutralization, dehydration, azeotropic distillation and refining to get the product.
Uses of Octyl 4-methoxycinnamate: It is mainly used to absorb UV-B and UV-A rays from the sun, protecting the skin from damage, so it is used is in suncreens and other cosmetics. And it is also used to reduce the appearance of scars. In addition, it can react with hexadecan-1-ol to get n-hexadecyl 4-methoxycinnamate and 2-ethyl-hexan-1-ol. This reaction needs reagent AlCl3*6H2O. The yield is 75%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC(CC)CCCC)\C=C\c1ccc(OC)cc1
2. InChI:InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+