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Ethyl butyrylacetate

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Name

Ethyl butyrylacetate

EINECS 221-835-9
CAS No. 3249-68-1 Density 0.981 g/cm3
PSA 43.37000 LogP 1.30880
Solubility Immiscible with water Melting Point -44°C
Formula C8H14O3 Boiling Point 206 °C at 760 mmHg
Molecular Weight 158.197 Flash Point 78.3 °C
Transport Information N/A Appearance colourless liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 3249-68-1 (Ethyl butyrylacetate) Hazard Symbols N/A
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;

Article Data 73

Ethyl butyrylacetate 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,

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