Introduction：Basic information about Ethyl butyrylacetate CAS 3249-68-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Ethyl butyrylacetate Basic information
| Product Name: | Ethyl butyrylacetate |
| Synonyms: | Ethyl ButyrylacetateEthyl 3-Ketohexanoate3-Ketohexanoic Acid Ethyl Ester3-Oxohexanoic Acid Ethyl Ester;3-oxo-hexanoicaciethylester;ETHYL BUTYRYLACETATE FOR SYNTHESIS;Ethyl 3-oxohexano;Ethyl 3-oxocaproate, Ethyl butyrylacetate, Ethyl butanoylacetate;Butyrylacetate;Ethyl 3-oxohexanoate 98%;Ethy Butyrylacetate |
| CAS: | 3249-68-1 |
| MF: | C8H14O3 |
| MW: | 158.2 |
| EINECS: | 221-835-9 |
| Product Categories: | Pharmaceutical Intermediates;BUILDING BLOCKS;C8 to C9;Carbonyl Compounds;Chemical Synthesis;Esters;Organic Building Blocks |
| Mol File: | 3249-68-1.mol |
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Ethyl butyrylacetate Chemical Properties
| Melting point | -44°C |
| Boiling point | 104 °C22 mm Hg(lit.) |
| density | 0.989 g/mL at 25 °C(lit.) |
| FEMA | 3683 | ETHYL 3-OXOHEXANOATE |
| refractive index | n20/D 1.427(lit.) |
| Fp | 173 °F |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | soluble in Chloroform, Dichloromethane, Ethyl Acetate, Methanol |
| pka | 10.69±0.46(Predicted) |
| form | Liquid |
| color | Clear colorless |
| Odor | at 100.00 %. sweet green sweaty fruity berry |
| Odor Type | green |
| biological source | synthetic |
| Water Solubility | IMMISCIBLE |
| JECFA Number | 602 |
| BRN | 507689 |
| Stability: | Stable. Incompatible with strong oxidizing agents. |
| InChI | 1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 |
| InChIKey | KQWWVLVLVYYYDT-UHFFFAOYSA-N |
| SMILES | CCCC(=O)CC(=O)OCC |
| LogP | 1.78 |
| CAS DataBase Reference | 3249-68-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Hexanoic acid, 3-oxo-, ethyl ester(3249-68-1) |
Safety Information
| Safety Statements | 24/25 |
| RIDADR | NA 1993 / PGIII |
| WGK Germany | 3 |
| RTECS | MO8420500 |
| HS Code | 29183000 |
| Storage Class | 10 - Combustible liquids |
Ethyl butyrylacetate Usage And Synthesis
| Chemical Properties | colourless liquid |
| Chemical Properties | Ethyl 3-oxohexanoate has a slightly fatty odor. |
| Uses | Ethyl Butyrylacetate is used in the synthesis of pharmaceutical agents such as the anti-HIV agent (+/-)-Calanolide A.Also used in the synthesis of potent and selective polymerase inhibitors. |
| Definition | ChEBI: Ethyl 3-oxohexanoate is a fatty acid ethyl ester. It is functionally related to a 3-oxohexanoic acid. |
| Taste threshold values | Taste characteristics at 50 ppm: fruity, pineapple and green with sweet licorice and vanilla notes. |
| Synthesis Reference(s) | The Journal of Organic Chemistry, 44, p. 310, 1979 DOI: 10.1021/jo01316a039 |
| General Description | Ethyl 3-oxohexanoate is a volatile flavor ester that is reported to occur in banana fruit. It can undergo bioreduction to form ethyl (R)-3-hydroxyhexanoate, another key food flavoring agent. |
Ethyl butyrylacetate Preparation Products And Raw materials
| Raw materials | Propionyl chloride-->ETHYL 2-ACETYL-3-OXO-HEXANOATE-->Acetic acid, 2-[(1-oxobutyl)thio]-, ethyl ester-->Ethyl potassium malonate-->BUTYRONITRILE |
| Preparation Products | 2-Pentanone-->6-BROMO-3-BUTYRYL-2H-CHROMEN-2-ONE-->Propylthiouracil-->CALANOLIDE A-->ETHYL 3-HYDROXYHEXANOATE-->6,7-Dihydroxy-4-propyl-2H-chromen-2-one-->4(1H)-Pyrimidinone, 6-propyl- (9CI) |
