ChemicalBook--->CAS DataBase List--->39741-41-8

39741-41-8

39741-41-8 Structure

39741-41-8 Structure
IdentificationMore
[Name]

2-Acetyl-1-ethylpyrrole
[CAS]

39741-41-8
[Synonyms]

1-ETHYL-2-ACETYLPYRROLE
2-ACETYL-1-ETHYLPYRROLE
2-ACETYL-N-ETHYLPYRROLE
FEMA 3147
FEMA NUMBER 3147
N-ETHYL-2-ACETYL PYRROLE
Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)-(9CI)
Ethanone, 1-(1-ethyl-1H-pyrrol-2-yl)-
2-Acetyl-1-ethyl-1H-pyrrole
[Molecular Formula]

C8H11NO
[MDL Number]

MFCD00191234
[Molecular Weight]

137.18
[MOL File]

39741-41-8.mol
Chemical PropertiesBack Directory
[Boiling point ]

82 °C / 12mmHg
[density ]

1.01
[FEMA ]

3147
[refractive index ]

1.5280-1.5340
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

clear liquid
[pka]

-7.46±0.70(Predicted)
[color ]

Colorless to Yellow to Orange
[Odor]

at 0.10 % in propylene glycol. nutty roasted
[Odor Type]

nutty
[JECFA Number]

1305
[InChI]

1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
[InChIKey]

HQADRFRTIALOCB-UHFFFAOYSA-N
[SMILES]

CCn1cccc1C(C)=O
[LogP]

1.19
[CAS DataBase Reference]

39741-41-8(CAS DataBase Reference)
[EPA Substance Registry System]

39741-41-8(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
[WGK Germany ]

WGK 3
[TSCA ]

TSCA listed
[HS Code ]

2933998090
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Chemical Properties]

1-Ethyl-2-acetylpyrrole ha a warm, nutty, ethereal aroma.
[Occurrence]

Reported found in roasted coffee and green tea
[Uses]

2-Acetyl-1-ethylpyrrole is used in food flavorings such as coffee and fruit.
[Definition]

ChEBI: 2-Acetyl-1-ethylpyrrole is an aromatic ketone.
[Synthesis]

2-Acetyl pyrrole

1072-83-9

Diethyl carbonate

105-58-8

2-Acetyl-1-ethylpyrrole

39741-41-8

1) Assemble a 2.1 L three-necked flask equipped with a stirrer, thermometer, and constant pressure dropping funnel. Place the lower part of the flask in an ice-water bath to cool. 2) Add 140.0 g (2.125 mol) of potassium hydroxide, 180 mL of water, 8.0 g (0.014 mol) of octadecyltrimethylammonium chloride, and 60.0 g (0.545 mol) of 2-acetylpyrrole to the flask, and stir until completely dissolved, while heating to 80-90 °C. 3) Slowly add diethyl carbonate 94.9 g (0.805 mol) dropwise, under the condition of maintaining the temperature at 80-90 °C, to the flask. conditions, slowly add diethyl carbonate 94.9 g (0.805 mol) dropwise and continue stirring for 1 h. 4) After the reaction is complete, maintain the reaction temperature at 80~90 °C and continue holding for 1 h. 5) Add 120 mL of water while cooling the reaction mixture to about 60 °C. 6) At 60±5 °C, adjust the pH of the reaction solution with about 140 mL of concentrated hydrochloric acid to 7. 7) Add about 2 mL of water to the reaction mixture and cool to about 60 °C. 8) Add about 2 mL of water to the reaction mixture. 9) Add about 1 mL of water to the reaction mixture. 10) Add about 1 mL of water to the reaction mixture. The pH of the reaction solution was adjusted to 7 with about 140 mL of concentrated hydrochloric acid at 60±5°C. 7) The heating was stopped and the reaction was allowed to stand for layering, the lower aqueous phase was discarded, and the upper oily phase was collected, yielding a crude product of 72 g with a purity of about 95.8%. 8) The crude product was purified by distillation under reduced pressure, yielding a final product of 56.6 g with a purity of 99%.

[References]

[1] Patent: CN107892665, 2018, A. Location in patent: Paragraph 0009; 0011
Spectrum DetailBack Directory
[Spectrum Detail]

2-Acetyl-1-ethylpyrrole(39741-41-8)MS
2-Acetyl-1-ethylpyrrole(39741-41-8)1HNMR
2-Acetyl-1-ethylpyrrole(39741-41-8)13CNMR
2-Acetyl-1-ethylpyrrole(39741-41-8)IR1
Well-known Reagent Company Product InformationBack Directory
[TCI AMERICA]

2-Acetyl-1-ethylpyrrole,>98.0%(GC)(39741-41-8)
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