CAS 932-16-1 2-Acetyl-1-methylpyrrole (HCID 61240)

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Grundinformationen

CAS: 932-16-1
Standard-SMILES: CC(=O)c1cccn1C
InChIKey: NZFLWVDXYUGFAV-UHFFFAOYSA-N
Summenformel: C7H9NO
Durchschnittliche Molmasse: 123,15 g/mol
Monoisotopische Masse: 123,06841391

Überblick

1-methyl-2-acetylpyrrole is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.

Namen und Bezeichner

Bevorzugter Name: 2-Acetyl-1-methylpyrrole
IUPAC: 1-(1-methylpyrrol-2-yl)ethanone
Lokaler Name: 2-Acetyl-1-methylpyrrol
Englischer Name: 2-Acetyl-1-methylpyrrole
Summenformel: C7H9NO
Molmasse: 123.15

Namen und Synonyme

2-Acetyl-1-methylpyrrole932-16-11-(1-Methyl-1H-pyrrol-2-yl)ethanone1-(1-Methylpyrrol-2-yl)ethanone1-Methyl-2-acetylpyrrole2-Acetyl-N-methylpyrrole1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-oneETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-Methyl 1-methylpyrrol-2-yl ketone2-acetyl-1-methyl pyrroleFEMA No. 3184CHEBI:59982

Weitere Namen anzeigen

FEMA 3184METHYL 1-METHYL-2-PYRROLYL KETONEFEMA NUMBER 31842-ACETYL-1-METHYLPYROLE

NSC-872396712EFN084DTXSID6022139RefChem:462813DTXCID902139213-247-6N-Methyl-2-acetylpyrroleMFCD00003089

Datenbank-Bezeichner

CAS: 932-16-1
PubChem CID: 61240
DTXSID: DTXSID6022139
ChEBI: CHEBI:59982
UNII

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 22 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 122

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.037-1.043

Flavoring AgentsEU Flavoring substances

SolubilitySoluble (in ethanol)

Boiling Point · 2 Einträge

200.00 to 202.00 °C. @ 760.00 mm Hg

200-202 °C

Physikochemische Eigenschaften

Siedepunkt: 200 · 200-202 °C (lit.)
Dichte

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339900
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 3 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationEthanone, 1-(1-methyl-1H-pyrrol-2-yl)-: INACTIVE

Anwendungen · 3 Einträge

BeschreibungMay be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.

OccurrenceReported found as a component in coffee aroma, asparagus, crispbread, cooked beef, black tea, okra and clam.

Verwenden2-Acetyl-1-methylpyrrole was employed as model pyrrole to investigate the antioxidative activity of nonenzymatic browning reactions. It was employed as catalyst for the sulfonylation of spectinomycin.