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763-69-9

Basic Information
CAS No.: 763-69-9
Name: Ethyl-3-ethoxypropanoate
Article Data: 51
Molecular Structure:
Molecular Structure of 763-69-9 (Ethyl-3-ethoxypropanoate)
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: IrritantXi,DangerousN
Risk Codes: 10-19-36-50
Safety: 25
Transport Information: UN 3272 3/PG 3
PSA: 35.53000
LogP: 0.97610
Synthetic route
64-17-5

ethanol

140-88-5

ethyl acrylate

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
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%
141-52-6

sodium ethanolate

140-88-5

ethyl acrylate

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
In ethanol at 40℃; for 3h; Inert atmosphere;97.6%
462-95-3

formaldehyde diethyl acetal

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
With sulfuric acid; acetic anhydride92%
917-58-8

potassium ethoxide

140-88-5

ethyl acrylate

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
With 10H-phenothiazine In methanol at 40 - 100℃; for 2h;86%
64-17-5

ethanol

3586-58-1

2-methylenebutyric acid

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
With 10H-phenothiazine; potassium ethoxide at 40 - 80℃; for 2h; Reagent/catalyst;86%
78097-85-5

ethyl 2-bromo-3-ethoxypropanoate

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
With sodium diethyl phosphate for 5h; Ambient temperature;72%
141-52-6

sodium ethanolate

111-13-7

hexyl-methyl-ketone

140-88-5

ethyl acrylate

A

763-69-9

ethyl 3-ethoxypropionate

B

63649-30-9

4-pentyl-1,3-cyclohexanedione

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 1h;A 30%
B 58%
67-64-1

acetone

140-88-5

ethyl acrylate

A

763-69-9

ethyl 3-ethoxypropionate

B

1335209-87-4

ethyl 3-(2,4-dioxocyclohexyl)propanoate

C

504-02-9

1,3-cylohexanedione

Conditions
ConditionsYield
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%
83747-24-4

2-(2'-Ethoxycarbonylethyl)-saccharin

141-52-6

sodium ethanolate

A

763-69-9

ethyl 3-ethoxypropionate

B

81-07-2

saccharin

Conditions
ConditionsYield
In ethanol Heating;A n/a
B 50%
57-57-8

β-Propiolactone

64-17-5

ethanol

763-69-9

ethyl 3-ethoxypropionate

Conditions
ConditionsYield
With sulfuric acid
(i), (ii) (esterification); Multistep reaction;
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.

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