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| CAS No.: | 3249-68-1 |
|---|---|
| Name: | Ethyl butyrylacetate |
| Article Data: | 73 |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Caproicacid, b-oxo-, ethyl ester (4CI);3-Oxohexanoic acid ethyl ester;Butyrylacetic acid ethyl ester;Ethyl3-ketohexanoate;Ethyl 3-oxohexanoate;Ethyl 3-propyl-3-oxopropanoate;Ethylbutyroacetate;Ethyl butyroylacetate;Ethyl butyrylacetate;Ethyl a-butyrylacetate;NSC 42868; |
| EINECS: | 221-835-9 |
| Density: | 0.981 g/cm3 |
| Melting Point: | -44°C |
| Boiling Point: | 206 °C at 760 mmHg |
| Flash Point: | 78.3 °C |
| Solubility: | Immiscible with water |
| Appearance: | colourless liquid |
| Safety: | 24/25 |
| PSA: | 43.37000 |
| LogP: | 1.30880 |
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Specification
The Hexanoic acid, 3-oxo-,ethyl ester, with the CAS registry number 3249-68-1 and EINECS registry number 221-835-9, has the systematic and IUPAC name of ethyl 3-oxohexanoate. It is a kind of colourless liquid, and belongs to the following product categories: Pharmaceutical Intermediates; Building Blocks. And the molecular formula of the chemical is C8H14O3. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Hexanoic acid, 3-oxo-,ethyl ester are as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.421; (8)Molar Refractivity: 40.91 cm3; (9)Molar Volume: 161.1 cm3; (10)Polarizability: 16.22×10-24cm3; (11)Surface Tension: 30.9 dyne/cm; (12)Density: 0.981 g/cm3; (13)Flash Point: 78.3 °C; (14)Enthalpy of Vaporization: 44.22 kJ/mol; (15)Boiling Point: 206 °C at 760 mmHg; (16)Vapour Pressure: 0.243 mmHg at 25°C.
Preparation of Hexanoic acid, 3-oxo-,ethyl ester: This chemical can be prepared by pentan-2-one and carbonic acid diethyl ester. The reaction will need reagent Sodium hydride(50% in oil), and the menstruum diethyl ether. The reaction time is 5 hours with heating, and the yield is about 66%.
Uses of Hexanoic acid, 3-oxo-,ethyl ester: It can react with benzene-1,3,5-triol to produce 5,7-dihydroxy-4-propyl-chromen-2-one. This reaction will need reagent CF3SO3H. The reaction time is 16 hours with temperature of 0-25°C, and the yield is about 99%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CCC)CC(=O)OCC
(2)InChI: InChI=1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
(3)InChIKey: KQWWVLVLVYYYDT-UHFFFAOYAO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 300mg/kg (300mg/kg) | United States Patent Document. Vol. #5217973, |