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Cas Database |
| Name |
Ethyl valerate |
EINECS | 208-726-1 |
| CAS No. | 539-82-2 | Density | 0.882 g/cm3 |
| PSA | 26.30000 | LogP | 1.73970 |
| Solubility | Insoluble in water, miscible with organic solvents | Melting Point |
-92 ~ -90 °C |
| Formula | C7H14O2 | Boiling Point | 145.9 °C at 760 mmHg |
| Molecular Weight | 130.187 | Flash Point | 38.9 °C |
| Transport Information | UN 3272 3/PG 3 | Appearance | Clear colorless liquid |
| Safety | 16 | Risk Codes | 10 |
| Molecular Structure |
|
Hazard Symbols | R10:; |
| Synonyms |
Valeric acid,ethyl ester (6CI,8CI);Ethyl n-pentanoate;Ethyl n-valerate;Ethyl pentanoate;NSC 8868;Pentanoic acid, ethyl ester; |
Article Data | 90 |
Ethyl valerate Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid at 100℃; for 3h; | 99% |
| With sulfuric acid at 100℃; for 3h; | 99% |
| With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction; | 63.1% |
| Conditions | Yield |
|---|---|
| With 0.08%-SO3H functionalized-benzylated Al-SBA-15 nanoporous catalyst at 79.84℃; for 2h; | 95% |
| Conditions | Yield |
|---|---|
| With 1H-imidazole In neat (no solvent) at 125℃; for 0.0666667h; Temperature; Wavelength; Microwave irradiation; | 86% |
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; | 86% |
- 64-17-5
ethanol
- 111-26-2
hexan-1-amine
- 201230-82-2
carbon monoxide
A
- 123-66-0
Ethyl hexanoate
B
- 539-82-2
ethyl n-valerate
C
- 106-30-9
ethyl heptanoate
D
- 7451-47-0
N-hexylcarbamic acid ethyl ester
| Conditions | Yield |
|---|---|
| With oxygen; Sulfate; zirconium(IV) oxide; palladium dichloride at 170℃; under 45003.6 Torr; for 3h; Further byproducts given. Title compound not separated from byproducts; | A n/a B n/a C n/a D 81% |
- 64-17-5
ethanol
- 201230-82-2
carbon monoxide
- 109-73-9
N-butylamine
A
- 871-71-6
N-butylformamide
B
- 539-82-2
ethyl n-valerate
C
- 591-62-8
N-(ethoxycarbonyl)butylamine
D
- 105-54-4
butanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With oxygen; Sulfate; zirconium(IV) oxide; palladium dichloride at 170℃; under 45003.6 Torr; for 3h; Title compound not separated from byproducts; | A n/a B n/a C 80% D n/a |
- 14660-52-7
ethyl 5-bromovalerate
- 539-82-2
ethyl n-valerate
| Conditions | Yield |
|---|---|
| In hexane; ethyl acetate; mineral oil | 80% |
- 539-88-8
4-oxopentanoic acid ethyl ester
A
- 539-82-2
ethyl n-valerate
B
- 108-29-2
5-methyl-dihydro-furan-2-one
C
- 109-52-4
valeric acid
| Conditions | Yield |
|---|---|
| With hydrogen; 10 wtpercent nickel/0.1 wtpercent platinum on silica Product distribution / selectivity; | A n/a B 77% C n/a |
| With hydrogen; 10 wtpercent rhenium/0.1 wtpercent platinum on silica Product distribution / selectivity; | A n/a B 68% C n/a |
| With hydrogen; 1 wtpercent ruthenium on silica Product distribution / selectivity; | A n/a B 54% C n/a |
| Conditions | Yield |
|---|---|
| With 2,6-dimethyl-1,4-benzoquinone In dichloromethane at 20℃; for 0.5h; | 76% |
| Conditions | Yield |
|---|---|
| With hydrogen at 240℃; under 22502.3 Torr; for 3h; Reagent/catalyst; Autoclave; | A 74% B 23% |
Ethyl valerate Specification
The Ethyl valerate with CAS registry number of 539-82-2 is also known as Pentanoic acid, ethyl ester. The IUPAC name is Ethyl pentanoate. It belongs to product categories of Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives; Organics; Alphabetical Listings; E-F; Flavors and Fragrances; EstersSaturated Fatty Acids and Derivatives; Ethyl Ester; Alpha Sort; Chemical Class; E; E-LAlphabetic; EQ - EZAnalytical Standards; Esters; Volatiles/ Semivolatiles; C6 to C7Saturated Fatty Acids and Derivatives; Carbonyl Compounds. Its EINECS registry number is 208-726-1. In addition, the formula is C7H14O2 and the molecular weight is 130.18. This chemical is a clear colorless liquid and should be stored in cool, ventilated, dry room away from heat and fire. What's more, it is poorly soluble in water but miscible with organic solvents. During using it, keep away from sources of ignition as it is flammable.
Physical properties about Ethyl valerate are: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): 2.3; (3)ACD/LogD (pH 7.4): 2.3; (4)ACD/BCF (pH 5.5): 33.1; (5)ACD/BCF (pH 7.4): 33.1; (6)ACD/KOC (pH 5.5): 426.09; (7)ACD/KOC (pH 7.4): 426.09; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.406; (11)Molar Refractivity: 36.25 cm3; (12)Molar Volume: 147.5 cm3; (13)Surface Tension: 26.6 dyne/cm; (14)Density: 0.882 g/cm3; (15)Flash Point: 38.9 °C; (16)Enthalpy of Vaporization: 36.96 kJ/mol; (17)Boiling Point: 145.9 °C at 760 mmHg; (18)Vapour Pressure: 4.75 mmHg at 25 °C.
Preparation of Ethyl valerate: it is prepared by reaction of pentanoic acid with ethanol. The reaction needs reagent conc. H2SO4 and solvent benzene with other condition of heating for 48 hours. The yield is about 62.3%.
Uses of Ethyl valerate: it is used to produce 3-chloro-oct-1-en-4-one by reaction with 3-chloroallyllithium. The reaction occurs with solvent tetrahydrofuran at the temperature of -90 °C for 30 minutes. The yield is about 72%.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCC(=O)OCC
2. InChI: InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
3. InChIKey: ICMAFTSLXCXHRK-UHFFFAOYSA-N
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