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CAS No.: | 4748-78-1 |
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Name: | 4-ethylbenzaldehyde |
Article Data: | 74 |
Molecular Structure: | |
Formula: | C9H10O |
Molecular Weight: | 134.178 |
Synonyms: | Benzaldehyde,p-ethyl- (6CI,7CI,8CI);p-Ethylbenzaldehyde; |
EINECS: | 225-268-8 |
Density: | 1.001 g/cm3 |
Boiling Point: | 221.7 °C at 760 mmHg |
Flash Point: | 92.2 °C |
Solubility: | Not miscible or difficult to mix in water. Soluble in alcohol. |
Appearance: | clear colourless to slightly yellow liquid |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 36/37/38-22 |
Safety: | 26-27-28-36/37/39-37/39 |
PSA: | 17.07000 |
LogP: | 2.06150 |
Conditions | Yield |
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With hydrogen In tetrahydrofuran at 50℃; under 760.051 Torr; for 10h; | A 97% B 3% |
With hydrogen In dichloromethane at 40℃; under 1500.15 Torr; for 24h; Reagent/catalyst; Solvent; Temperature; Pressure; Schlenk technique; | A 67 %Chromat. B 33 %Chromat. |
Conditions | Yield |
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With iron(III) chloride; nitric acid In acetone at 20℃; for 0.233333h; Sonication; | 95% |
With 3,3-dichloro-1,2-diphenylcyclopropene; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 20℃; Inert atmosphere; | 95% |
With laccase; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In tetrahydrofuran; water at 40℃; for 24h; | 92% |
Conditions | Yield |
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With immobilised amine transaminase from the moderate halophilic bacterium Halomonas elongata; sodium pyruvate In aq. phosphate buffer; dimethyl sulfoxide at 37℃; under 760.051 Torr; for 2h; pH=8; | 94% |
With steam; nickel at 210℃; |
1-bromo-4-ethylbenzene
N,N-dimethyl-formamide
4-ethylbenzylaldehyde
Conditions | Yield |
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With samarium; copper(l) iodide at 20℃; for 4h; Inert atmosphere; | 93% |
Conditions | Yield |
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With dihydrogen peroxide In acetonitrile at 65℃; for 6h; | 92% |
Conditions | Yield |
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With methanol; formic acid; water In ethyl acetate at 25℃; for 3h; Irradiation; Inert atmosphere; | 90% |
With aluminum (III) chloride In ethanol; water; acetonitrile at 20℃; for 6h; Irradiation; Inert atmosphere; | 95 %Chromat. |
4-ethylbenzylaldehyde
Conditions | Yield |
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With sodium tetrahydroborate; nickel(II) chloride hexahydrate In methanol at 20℃; for 2.5h; chemoselective reaction; | 86% |
Conditions | Yield |
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With succinic acid anhydride; methylphenylsilane; C58H82O6P2; copper(II) nitrate In tetrahydrofuran at 75℃; for 18h; Schlenk technique; Inert atmosphere; | 85% |
With potassium phosphate; sodium hypophosphite; 2,2-dimethylpropanoic anhydride; palladium diacetate; tricyclohexylphosphine In tetrahydrofuran at 60℃; for 16h; | 74% |
With 2,6-dimethylpyridine; nickel(II) bromide trihydrate; phenylsilane; 4,4'-di-tert-butyl-2,2'-bipyridine; zinc; dimethyl dicarbonate In ethyl acetate at 60℃; for 24h; Schlenk technique; Inert atmosphere; | 76 %Chromat. |
Conditions | Yield |
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Stage #1: formic acid; 4-ethyl-1-iodobenzene With palladium diacetate; acetic anhydride; tricyclohexylphosphine In N,N-dimethyl-formamide at 30℃; for 1h; Inert atmosphere; Green chemistry; Stage #2: With triethylamine In N,N-dimethyl-formamide at 80℃; for 6h; Inert atmosphere; Green chemistry; | 85% |
With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; tricyclohexylphosphine In N,N-dimethyl-formamide at 80℃; for 10h; Inert atmosphere; Sealed tube; | 71% |
Conditions | Yield |
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at 100℃; for 5h; | 80% |
The Benzaldehyde, 4-ethyl- is a derivative of benzaldehyde with the formula C9H10O. The IUPAC name of this chemical is 4-ethylbenzaldehyde. With the CAS registry number 4748-78-1 and EINECS 225-268-8, it is also named as Ethylbenzaldehyde, p-. The product's categories are Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Benzaldehyde (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Alphabetical Listings; Flavors and Fragrances; Aldehydes; Carbonyl Compounds. It is clear colourless to slightly yellow liquid which is stable under normal temperature and pressure. In addition, this chemical should be sealed in the container, stored in the well-ventilated and dry place and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.548; (10)Molar Refractivity: 42.55 cm3; (11)Molar Volume: 133.9 cm3; (12)Polarizability: 16.87×10-24 cm3; (13)Surface Tension: 36.3 dyne/cm; (14)Density: 1.001 g/cm3; (15)Flash Point: 92.2 °C; (16)Enthalpy of Vaporization: 45.81 kJ/mol; (17)Boiling Point: 221.7 °C at 760 mmHg; (18)Vapour Pressure: 0.106 mmHg at 25°C.
Preparation of Benzaldehyde, 4-ethyl-: It can be obtained by N,N-dimethyl-formamide and bis-(4-ethyl-phenyl)-mercury. This reaction needs reagent POCl3 and solvent water at temperature of 70 °C. The reaction time is 5 hours. The yield is 65%.
Uses of Benzaldehyde, 4-ethyl-: It can react with malonic acid to get 3-amino-3-(4-ethyl-phenyl)-propionic acid. This reaction needs reagent AcONH4 and solvent ethanol by heating. The reaction time is 6 hours. The yield is 65%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:CCc1ccc(C=O)cc1
2. InChI:InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
3. InChIKey:QNGNSVIICDLXHT-UHFFFAOYAN