CAS 141-97-9|Ethyl acetoacetate

Introduction:Basic information about CAS 141-97-9|Ethyl acetoacetate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Common NameEthyl acetoacetate
CAS Number141-97-9Molecular Weight130.142
Density1.0±0.1 g/cm3Boiling Point180.6±8.0 °C at 760 mmHg
Molecular FormulaC6H10O3Melting Point−43 °C(lit.)
MSDSChineseUSAFlash Point67.0±18.5 °C

Names

NameEthyl acetoacetate
SynonymMore Synonyms

Ethyl acetoacetate BiologicalActivity

DescriptionEthyl 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 CatalogResearch 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

Density1.0±0.1 g/cm3
Boiling Point180.6±8.0 °C at 760 mmHg
Melting Point−43 °C(lit.)
Molecular FormulaC6H10O3
Molecular Weight130.142
Flash Point67.0±18.5 °C
Exact Mass130.062988
PSA43.37000
LogP0.72
Vapour density4.48 (vs air)
Vapour Pressure0.9±0.3 mmHg at 25°C
Index of Refraction1.408
InChIKeyXYIBRDXRRQCHLP-UHFFFAOYSA-N
SMILESCCOC(=O)CC(C)=O
StabilityStable. Incompatible with acids, bases, oxidizing agents, reducing agents, alkali metals. Combustible.
Water Solubility116 g/L (20 ºC)

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AK5250000
CHEMICAL NAME :
Acetoacetic acid, ethyl ester
CAS REGISTRY NUMBER :
141-97-9
LAST UPDATED :
199701
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C6-H10-O3
MOLECULAR WEIGHT :
130.16
WISWESSER LINE NOTATION :
2OV1V1

HEALTH HAZARD DATA

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)

Safety Information

Personal Protective EquipmentEyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard CodesXi:Irritant
Risk PhrasesR36
Safety PhrasesS26-S24/25
RIDADRUN 1993
WGK Germany1
RTECSAK5250000
Packaging GroupIII
Hazard Class3.2
HS Code2918300090

Customs

HS Code2918300090
Summary2918300090 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%

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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
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