3-Acetyl-2,4-dimethylpyrrole

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Names

[ CAS No. ]:
2386-25-6

[ Name ]:
3-Acetyl-2,4-dimethylpyrrole

[Synonym ]:
3,5-dimethyl-4-acetylpyrrole
EINECS 219-197-1
2,4-dimethyl-3-acetyl-1H-pyrrole
Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)-
3-Acetyl-2,4-dimethylpyrrole
1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone
Ethanone, 1- (2,4-dimethyl-1H-pyrrol-3-yl)-
KETONE,2,4-DIMETHYLPYRROL-3-YL METHYL
MFCD00005221
2,4-Dimethylpyrrol-3-yl methyl ketone
2,4-dimethyl-3-acetyl pyrrole
2,4-Dimethyl-3-acetylpyrrole
2,4-Dimethyl-3-acetylpyrrol
3-acetyl-2,4-dimethyl-1H-pyrrole
Ethanone,1-(2,4-dimethyl-1H-pyrrol-3-yl)

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
250.9±35.0 °C at 760 mmHg

[ Melting Point ]:
136-139 °C(lit.)

[ Molecular Formula ]:
C8H11NO

[ Molecular Weight ]:
137.179

[ Flash Point ]:
112.1±33.4 °C

[ Exact Mass ]:
137.084061

[ PSA ]:
32.86000

[ LogP ]:
1.12

[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.524

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OB2885000
CHEMICAL NAME :
Ketone, 2,4-dimethylpyrrol-3-yl methyl
CAS REGISTRY NUMBER :
2386-25-6
BEILSTEIN REFERENCE NO. :
0109769
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H11-N-O
MOLECULAR WEIGHT :
137.20
WISWESSER LINE NOTATION :
T5MJ B1 CV1 D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Behavioral - anticonvulsant Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - anticonvulsant Behavioral - somnolence (general depressed activity)
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,1251,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
71 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04669

Safety Information

[ Hazard Codes ]:
Xi: Irritant;

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S36-S24/25

[ WGK Germany ]:
3

[ RTECS ]:
OB2885000

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 3-acetyl-2,4-dimethyl-5-carbethoxypyrrole
  • Benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • METHYLLITHIUM
  • 2-(2-acetyl-1-methylvinylamino)-N-methoxy-N-methylacetamide
  • 3-Pentyn-2-one, 5-[bis(trimethylsilyl)amino]
  • 1H-Pyrrole-2-carboxylicacid, 4-acetyl-3,5-dimethyl-, 1,1-dimethylethyl ester
  • 2,4-Pentandione
  • isonitrosoacetone
  • 1H-Pyrrole-2-carboxylicacid, 4-acetyl-3,5-dimethyl-
  • Hydrochloric acid

DownStream

  • 2,4-Dimethyl-3-ethyl-1H-pyrrole
  • 2,4-Dimethylpyrrole
  • 1,2-Ethanediol,1-formate
  • 2,3,4,5-tetramethyl-1H-pyrrole
  • 1-(3,5-DICHLOROPHENYL)-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLICACID
  • Methyl(2,4,5-trimethyl-1H-pyrrol-3-yl) ketone
  • 1H-Pyrrole-2-carboxaldehyde,4-acetyl-3,5-dimethyl-(9CI)
  • 3-ethyl-2,4-dimethyl-pyrrolidine

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds

  • benzyl 3-acetyl-2,4-dimethylpyrrole-5-carboxylate
  • 3-Acetyl-2,4,5-tribromothiophene
  • 3-acetyl-2,4-dihydro-1H-3-benzazepin-5-one
  • 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-prop-2-enyl-2H-pyrrol-5-one
  • 3-Acetyl-2,4,6-trimethylpyridine
  • 3-acetyl-2,4-dihydroxybenzaldehyde