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CAS No.: | 763-69-9 |
---|---|
Name: | Ethyl-3-ethoxypropanoate |
Article Data: | 51 |
Molecular Structure: | |
Formula: | C7H14O3 |
Molecular Weight: | 146.186 |
Synonyms: | 4-03-00-00697 (Beilstein Handbook Reference);AI3-03254;BRN 1751976;Ethoxypropionic acid, ethyl ester;Ethyl beta-ethoxypropionate; |
EINECS: | 212-112-9 |
Density: | 0.949 g/cm3 |
Melting Point: | -75 ºC |
Boiling Point: | 166.2 ºC at 760 mmHg |
Flash Point: | 52.2 ºC |
Solubility: | 1.6 g/100 mL (20 ºC) in water |
Appearance: | clear, colorless liquid |
Hazard Symbols: | Xi,N |
Risk Codes: | 10-19-36-50 |
Safety: | 25 |
Transport Information: | UN 3272 3/PG 3 |
PSA: | 35.53000 |
LogP: | 0.97610 |
Conditions | Yield |
---|---|
With quaternary ammonium salt anion exchange resin In water at 30℃; for 4h; Temperature; Inert atmosphere; | 98% |
With triethylamine at 20℃; for 8h; Reagent/catalyst; Large scale; | 98% |
With aluminum oxide; potassium fluoride In acetonitrile at 20℃; for 18h; Michael addition reaction; | 90% |
Conditions | Yield |
---|---|
In ethanol at 40℃; for 3h; Inert atmosphere; | 97.6% |
Conditions | Yield |
---|---|
With sulfuric acid; acetic anhydride | 92% |
Conditions | Yield |
---|---|
With 10H-phenothiazine In methanol at 40 - 100℃; for 2h; | 86% |
Conditions | Yield |
---|---|
With 10H-phenothiazine; potassium ethoxide at 40 - 80℃; for 2h; Reagent/catalyst; | 86% |
ethyl 2-bromo-3-ethoxypropanoate
ethyl 3-ethoxypropionate
Conditions | Yield |
---|---|
With sodium diethyl phosphate for 5h; Ambient temperature; | 72% |
sodium ethanolate
hexyl-methyl-ketone
ethyl acrylate
A
ethyl 3-ethoxypropionate
B
4-pentyl-1,3-cyclohexanedione
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; for 1h; | A 30% B 58% |
acetone
ethyl acrylate
A
ethyl 3-ethoxypropionate
B
ethyl 3-(2,4-dioxocyclohexyl)propanoate
C
1,3-cylohexanedione
Conditions | Yield |
---|---|
With sodium hydride In toluene at -10 - 20℃; for 2h; Michael-Claisen cyclization; Inert atmosphere; regioselective reaction; | A 8% B 54% C 3% |
With sodium hydride at -10 - 20℃; for 0.0833333h; Michael-Claisen cyclization; Inert atmosphere; neat (no solvent); regioselective reaction; | A 6% B 39% C 9% |
2-(2'-Ethoxycarbonylethyl)-saccharin
sodium ethanolate
A
ethyl 3-ethoxypropionate
B
saccharin
Conditions | Yield |
---|---|
In ethanol Heating; | A n/a B 50% |
Conditions | Yield |
---|---|
With sulfuric acid | |
(i), (ii) (esterification); Multistep reaction; |
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The Ethyl .beta.-ethoxypropionate, with the CAS registry number 763-69-9, has the IUPAC name of ethyl 3-ethoxypropanoate. For a kind of clear liquid with an ester-like odor, this chemical is stable under normal temperatures and pressures but incompatibilities with strong oxidizing agents and it could react with acids to liberate heat along with alcohols and acids.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.25; (6)ACD/BCF (pH 7.4): 5.25; (7)ACD/KOC (pH 5.5): 113.99; (8)ACD/KOC (pH 7.4): 113.99; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53; (13)Index of Refraction: 1.408; (14)Molar Refractivity: 37.99 cm3; (15)Molar Volume: 153.9 cm3; (16)Polarizability: 15.06 ×10-24 cm3; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.949 g/cm3; (19)Flash Point: 52.2 °C; (20)Enthalpy of Vaporization: 40.27 kJ/mol; (21)Boiling Point: 166.2 °C at 760 mmHg; (22)Vapour Pressure: 1.8 mmHg at 25°C; (23)Exact Mass: 146.094294; (24)MonoIsotopic Mass: 146.094294; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 10; (27)Complexity: 90.9.
When you are dealing with this chemical, you should be careful. For one part, it is irritant which may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes and may then cause explosive peroxides. For another part, it is dangerous for the environment which may present an immediate or delayed danger to one or more components of the environment. When you are contacting, avoid contacting with eyes directly.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCOCCC(=O)OCC
(2)InChI: InChI=1S/C7H14O3/c1-3-9-6-5-7(8)10-4-2/h3-6H2,1-2H3
(3)InChIKey: BHXIWUJLHYHGSJ-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | 10mL/kg (10mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
rat | LD50 | oral | 5gm/kg (5000mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. |