Grundinformationen
- Standard-SMILES
CC(=O)c1ccc[nH]1- InChIKey
IGJQUJNPMOYEJY-UHFFFAOYSA-N- Summenformel
- C6H7NO
- Durchschnittliche Molmasse
- 109,13 g/mol
- Monoisotopische Masse
- 109,05276384
Überblick
2-acetylpyrrole is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- 2-Acetylpyrrole
- IUPAC
- 1-(1H-pyrrol-2-yl)ethanone
- Lokaler Name
- 1-(1H-Pyrrol-2-yl)ethan-1-on
- Englischer Name
- 2-Acetyl pyrrole
- Summenformel
- C6H7NO
- Molmasse
- 109.13
Namen und Synonyme
2-ACETYLPYRROLE1072-83-91-(1H-Pyrrol-2-yl)ethanone1-(1H-Pyrrol-2-yl)ethan-1-one2-PyrrolylethanoneEthanone, 1-(1H-pyrrol-2-yl)-Methyl pyrrol-2-yl ketoneKetone, methyl pyrrol-2-ylMethyl 2-pyrrolyl ketone2-Acetyl-1H-pyrrole2-Pyrrolyl methyl ketone1-(2-Pyrrolyl)-1-ethanone
Weitere Namen anzeigen
ACETYL-2 PYRROLE1-(1H-PYRROL-2-YL)-ETHANONEEthanone,1-(1H-pyrrol-2-yl)-FEMA 3202(2-Pyrrolyl)ethanoneAcetopyrrole
FEMA No. 3202DTXSID00470849K28W7PM6NCHEBI:59981NSC-42861DTXCID8027084RefChem:462871214-016-2
Datenbank-Bezeichner
- CAS
1072-83-9- PubChem CID
- 14079
- DTXSID
DTXSID0047084- ChEMBL
CHEMBL1414126- ChEBI
CHEBI:59981- UNII
- 9K28W7PM6N
- EC Number
- 214-016-2
- Nikkaji
- J80.142I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 32,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 101
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (Methyl 2-pyrrolyl ketone) -> IFRA transparency List
LogP
0.93
0.93
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water and ether
Soluble (in ethanol)
Boiling Point220.00 °C. @ 760.00 mm Hg
Melting Point90 °C
Physical Description
Solid
Light beige to yellowish fine crystals; Bready, walnut, licorice-like aroma
Physikochemische Eigenschaften
- Schmelzpunkt
- 88 · 88-93 °C (lit.)
- Siedepunkt
- 220 °C · 220 °C (lit.)
- Dichte
- 1.1143 · 1.1143 (rough estimate)
- Brechungsindex
- 1.504 · 1.5040 (estimate)
- FEMA
- 3202 · 3202 | METHYL 2-PYRROLYL KETONE
- Flammpunkt
- 220 °C · 220°C
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- Crystalline Powder
- pka
- 14.86 · 14.86±0.50(Predicted)
- Farbe
- White to beige
- Geruch (Odor)
- roasted odor
- Geruchsart
- musty
- Biologische Quelle
- synthetic
- JECFA Number
- 1307 · 1307
- BRN
- 1882 · 1882
- Major Application
- flavors and fragrances
- InChI
- 1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
- InChIKey
- IGJQUJNPMOYEJY-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc[nH]1
- LogP
- 0.93 · 0.93
- CAS Datenbank
- 1072 · 1072-83-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Ethanone, 1-(1H-pyrrol-2-yl)-(1072-83-9)
- EPA chemische Informationen
- 2 · 2-Acetylpyrrole (1072-83-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 2.6% (37 of 1440) of reports.
Warning
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1440 reports by companies from 12 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Ethanone, 1-(1H-pyrrol-2-yl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (97.4%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339990
- RTECS-Nr.
- OB5970000
- risk_code
- 22-37/38-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 37/39-26-24/25-36
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(1H-pyrrol-2-yl)-: ACTIVE
Anwendungen
BeschreibungMethyl 2-pyrrolyl ketone is like bread, walnut, licorice. May be prepared from pyrryl magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts.
OccurrenceReported found in essential oils of tobacco leaves, apple, asparagus, onion, baked and fried potato, roasted almonds, wheat bread, cooked chicken, cooked beef and pork, beer, malt whiskey, cocoa, coffee, tea, roasted filberts, and peanuts, peanut butter, potato chips, soybean, coconut, mushrooms, almond, mango, licorice, sweet corn, malt, wort, dried bonito, Bourbon vanilla, chicory root, okra, crab, scallop and clam.
Verwendenhepatoprotectant, organoleptic
Darstellung
synthetischeFrom pyrrole magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts
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Ergänzende Hinweise
DefinitionChEBI: A pyrrole carrying an acetyl substituent at the 2-position.
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