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| CAS No.: | 5466-77-3 |
|---|---|
| Name: | Octyl 4-methoxycinnamate |
| Molecular Structure: | |
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| Formula: | C18H26O3 |
| Molecular Weight: | 290.403 |
| 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 |
| Melting Point: | <-25℃ |
| 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: | 24/25 |
| PSA: | 35.53000 |
| LogP: | 4.46800 |
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| Conditions | Yield |
|---|---|
| With Fe(TCP)Cl; polyethylene supported arsine; polymethylhydrosiloxane In toluene at 110℃; for 20h; Wittig type reaction; Inert atmosphere; stereoselective reaction; | 98% |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; C32H26Cl2N8O4Pd2; potassium carbonate In methanol; water for 0.416667h; Reflux; | 97% |
| With C43H54NO5P; palladium diacetate; triethylamine In water at 40℃; for 12h; Heck Reaction; | 95% |
| With tributyl-amine; chloro-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]palladium In 1-methyl-pyrrolidin-2-one at 140℃; for 15h; Heck Reaction; Inert atmosphere; | 94% |
- 103-11-7
2-Ethylhexyl acrylate
- 459-64-3
4-methoxybenzenediazonium tetrafluoroborate
- 5466-77-3
2-ethylhexyl methoxycinnamate
| Conditions | Yield |
|---|---|
| [(1,3-dimesitylimidazol-2-ylidene)(benzoquinone)Pd(0)]2 In methanol at 50℃; for 1h; Heck reaction; | 96% |
| With calcium carbonate; Lindlar's catalyst In methanol | 93% |
| (IMes)Pd(NQ) In ethanol at 50℃; for 1h; Conversion of starting material; Heck Reaction; | 88% |
| palladium on activated carbon In dichloromethane; water; dimethyl sulfoxide | 80% |
| With xonotlite; palladium diacetate In methanol at 20℃; Reagent/catalyst; | 73% |
- 104-76-7
2-Ethylhexyl alcohol
- 24393-56-4
ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
- 5466-77-3
2-ethylhexyl methoxycinnamate
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid Heating; | 94% |
- 107-45-9
tert-Octylamine
- 103-11-7
2-Ethylhexyl acrylate
- 696-62-8
para-iodoanisole
- 5466-77-3
2-ethylhexyl methoxycinnamate
| Conditions | Yield |
|---|---|
| With acetic acid; palladium on charcoal | 92% |
| Conditions | Yield |
|---|---|
| With triethylamine In water; toluene | 92% |
- 104-76-7
2-Ethylhexyl alcohol
- 79-20-9
acetic acid methyl ester
- 123-11-5
4-methoxy-benzaldehyde
A
- 103-09-3
2-ethylhexyl acetate
B
- 5466-77-3
2-ethylhexyl methoxycinnamate
| Conditions | Yield |
|---|---|
| Stage #1: 2-Ethylhexyl alcohol; acetic acid methyl ester; 4-methoxy-benzaldehyde With sodium methylate at 20 - 100℃; under 45.0045 Torr; for 3.33333h; Stage #2: With sulfuric acid; toluene-4-sulfonic acid In water at 100℃; for 0.25h; | A n/a B 91.5% |
| Stage #1: 2-Ethylhexyl alcohol; acetic acid methyl ester; 4-methoxy-benzaldehyde With sodium methylate at 20 - 100℃; under 45.0045 Torr; for 3.33333h; Stage #2: With sulfuric acid In water at 100 - 150℃; for 2.25h; | A n/a B 90% |
- 103-11-7
2-Ethylhexyl acrylate
- 4180-23-8
E-1-(4'-methoxyphenyl)prop-1-ene
- 5466-77-3
2-ethylhexyl methoxycinnamate
| Conditions | Yield |
|---|---|
| With Hoveyda-Grubbs catalyst first generation In 1,2-dichloro-ethane at 70℃; Cross Metathesis; Schlenk technique; Inert atmosphere; Glovebox; | 89% |
| With Hoveyda-Grubbs catalyst second generation In toluene at 70℃; for 6h; Inert atmosphere; Glovebox; | > 99 %Spectr. |
| With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In 1,2-dichloro-ethane at 70℃; for 4h; Solvent; Reagent/catalyst; Inert atmosphere; Glovebox; | |
| With 1,3-bis-(2,4,6-trimethylphenyl)-2-(imidazolidinylidene)dichloro(5-nitro-2-isopropoxyphenylmethylene)ruthenium; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 70℃; for 1.5h; Catalytic behavior; Inert atmosphere; Schlenk technique; | 86 %Chromat. |
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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+