CAS 141-97-9|Ethyl acetoacetate
| Common Name | Ethyl acetoacetate | ||
|---|---|---|---|
| CAS Number | 141-97-9 | Molecular Weight | 130.142 |
| Density | 1.0±0.1 g/cm3 | Boiling Point | 180.6±8.0 °C at 760 mmHg |
| Molecular Formula | C6H10O3 | Melting Point | −43 °C(lit.) |
| MSDS | ChineseUSA | Flash Point | 67.0±18.5 °C |
Names
| Name | Ethyl acetoacetate |
|---|---|
| Synonym | More Synonyms |
Ethyl acetoacetate BiologicalActivity
| Description | Ethyl acetoacetate (Ethyl acetylacetate) is an ester widely used as an intermediate in the synthesis of many varieties of compounds[1][2][3]. Ethyl acetoacetate is an inhibitor of bacterial biofilm[4]. |
|---|---|
| Related Catalog | Research Areas >>OthersSignaling Pathways >>Others >>Others |
| References | [1]. Rao M.Uppu, et al. Enantioselective catalytic asymmetric hydrogenation of ethyl acetoacetate in room temperature ionic liquids. Biochemical and Biophysical Research Communications. 1996 Dec; 229(3):764-769. [2]. Leo F. Salter, et al. A dual‐frequency Belousov Zhabotinskii oscillating reaction with ethyl acetoacetate as organic substrate. substrate. International Journal of Chemical Kinetics. 1982. 14(8), 815–821. [3]. Iqbal S, et al. 2-Oxo-1,2,3,4-tetrahydropyrimidines Ethyl Esters as Potent β- Glucuronidase Inhibitors: One-pot Synthesis, In vitro and In silico Studies. Med Chem. 2018;14(8):818-830. [4]. Horne SM, et al. Acetoacetate and ethyl acetoacetate as novel inhibitors of bacterial biofilm. Lett Appl Microbiol. 2018 Apr;66(4):329-339. |
Chemical & Physical Properties
| Density | 1.0±0.1 g/cm3 |
|---|---|
| Boiling Point | 180.6±8.0 °C at 760 mmHg |
| Melting Point | −43 °C(lit.) |
| Molecular Formula | C6H10O3 |
| Molecular Weight | 130.142 |
| Flash Point | 67.0±18.5 °C |
| Exact Mass | 130.062988 |
| PSA | 43.37000 |
| LogP | 0.72 |
| Vapour density | 4.48 (vs air) |
| Vapour Pressure | 0.9±0.3 mmHg at 25°C |
| Index of Refraction | 1.408 |
| InChIKey | XYIBRDXRRQCHLP-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)=O |
| Stability | Stable. Incompatible with acids, bases, oxidizing agents, reducing agents, alkali metals. Combustible. |
| Water Solubility | 116 g/L (20 ºC) |
Toxicological Information
CHEMICAL IDENTIFICATION |
ACUTE TOXICITY DATA - TYPE OF TEST :
- Open irritation test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 3980 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 5105 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD - Lethal dose
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- >20 mL/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
MUTATION DATA - TYPE OF TEST :
- DNA repair
- TEST SYSTEM :
- Bacteria - Bacillus subtilis
- DOSE/DURATION :
- 21 mg/disc
- REFERENCE :
- OIGZDE Osaka-shi Igakkai Zasshi. Journal of Osaka City Medical Association. (Osaka-shi Igakkai, c/o Osaka-shiritsu Daigaku Igakubu, 1-4-54 Asahi-cho, Abeno-ku, Osaka, 545, Japan) V.24- 1975- Volume(issue)/page/year: 34,267,1985 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84283 No. of Facilities: 49 (estimated) No. of Industries: 2 No. of Occupations: 16 No. of Employees: 2518 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84283 No. of Facilities: 678 (estimated) No. of Industries: 10 No. of Occupations: 9 No. of Employees: 6334 (estimated) No. of Female Employees: 1863 (estimated)
- TYPE OF TEST :
- DNA repair
- TEST SYSTEM :
- Bacteria - Bacillus subtilis
- DOSE/DURATION :
- 21 mg/disc
- REFERENCE :
- OIGZDE Osaka-shi Igakkai Zasshi. Journal of Osaka City Medical Association. (Osaka-shi Igakkai, c/o Osaka-shiritsu Daigaku Igakubu, 1-4-54 Asahi-cho, Abeno-ku, Osaka, 545, Japan) V.24- 1975- Volume(issue)/page/year: 34,267,1985 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84283 No. of Facilities: 49 (estimated) No. of Industries: 2 No. of Occupations: 16 No. of Employees: 2518 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84283 No. of Facilities: 678 (estimated) No. of Industries: 10 No. of Occupations: 9 No. of Employees: 6334 (estimated) No. of Female Employees: 1863 (estimated)
Safety Information
| Personal Protective Equipment | Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
|---|---|
| Hazard Codes | Xi:Irritant |
| Risk Phrases | R36 |
| Safety Phrases | S26-S24/25 |
| RIDADR | UN 1993 |
| WGK Germany | 1 |
| RTECS | AK5250000 |
| Packaging Group | III |
| Hazard Class | 3.2 |
| HS Code | 2918300090 |
Customs
| HS Code | 2918300090 |
|---|---|
| Summary | 2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0% |
Articles37
More Articles| Hyperpolarized [1,3-13C2 ]ethyl acetoacetate is a novel diagnostic metabolic marker of liver cancer. Int. J. Cancer 136(4) , E117-26, (2015) An increased prevalence of liver diseases such as hepatitis C and nonalcoholic fatty liver results in an augmented incidence of the most common form of liver cancer, hepatocellular carcinoma (HCC). HC... | |
| Quantitative fingerprinting of O-linked glycans released from proteins using isotopic coded labeling with deuterated 1-phenyl-3-methyl-5-pyrazolone. J. Chromatogr. A. 1408 , 93-100, (2015) Investigation of oligosaccharides attached to proteins as post-translational modification remains an important research field in the area of glycoproteomics as well as in biotechnology. The developmen... | |
| Synthesis and electrochemical study of a hybrid structure based on PDMS-TEOS and titania nanotubes for biomedical applications. Nanotechnology 25(36) , 365701, (2014) Metallic implants and devices are widely used in the orthopedic and orthodontic clinical areas. However, several problems regarding their adhesion with the living tissues and inflammatory responses du... |
Synonyms
| Ethyl 3-oxobutanoate |
| Butanoic acid, 3-oxo-, ethyl ester |
| ethylacetoacetate |
| 3-Oxobutyric acid ethyl ester |
| 3-Oxobutanoic acid, ethyl ester |
| EINECS 205-516-1 |
| acetoacetic acid ethyl ester |
| Ethyl 3-oxobutyrate |
| MFCD00009199 |
| ETHYL ACETYLACETATE |
| ethyl 3-oxo-butyrate |
| ACETOACETIC ESTER |
