Grundinformationen
- Standard-SMILES
CC(=O)c1cnccn1- InChIKey
DBZAKQWXICEWNW-UHFFFAOYSA-N- Summenformel
- C6H6N2O
- Durchschnittliche Molmasse
- 122,12 g/mol
- Monoisotopische Masse
- 122,04801281
Überblick
2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is a member of pyrazines and an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- Acetylpyrazine
- IUPAC
- 1-pyrazin-2-ylethanone
- Lokaler Name
- Pyrazin-1-ylethan-1-on
- Englischer Name
- Acetylpyrazine
- Summenformel
- C6H6N2O
- Molmasse
- 122.12
Namen und Synonyme
Acetylpyrazine2-ACETYLPYRAZINE22047-25-2Ethanone, 1-pyrazinyl-1-(pyrazin-2-yl)ethan-1-one1-pyrazin-2-ylethanone1-PyrazinylethanonePyrazin-1-ylethan-1-oneEthanone, l-pyrazinyl-FEMA No. 3126DTXSID5047085GR391IBU5C
Weitere Namen anzeigen
FEMA 31262-Acetyl1-PYRAZIN-2-YL-ETHANONE9H-12-AcylpyrazineFEMA NUMBER 3126ACETYL-2-PYRAZIN
DTXCID3027085NSC-72374CHEBI:145236RefChem:85006244-753-5Methyl pyrazinyl ketone1-(pyrazin-2-yl)ethanoneKetone, methyl pyrazinyl
Datenbank-Bezeichner
- CAS
22047-25-2- PubChem CID
- 30914
- DTXSID
DTXSID5047085- ChEMBL
CHEMBL3188662- ChEBI
CHEBI:145236- UNII
- GR391IBU5C
- EC Number
- 244-753-5
- Nikkaji
- J27.905F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 42,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 114
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (Acetylpyrazine) -> IFRA transparency List
LogP0.20
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in organic solvents
moderately soluble (in ethanol)
Boiling Point188 °C
Melting Point75 - 77 °C
Physical Description
Solid
colourless to pale yellow crystals with a nutty, popcorn, breadcrust odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 76 · 76-78 °C (lit.)
- Siedepunkt
- 78 · 78-79°C 8mm
- Dichte
- 1.1075 · 1.1075
- Brechungsindex
- 1.535 · 1.5350 (estimate)
- FEMA
- 3126 · 3126 | ACETYLPYRAZINE
- Flammpunkt
- 78 · 78-79°C/8mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 0.3 · 0.30±0.10(Predicted)
- Farbe
- White to Off-White
- Geruch (Odor)
- popcorn-like odor
- Geruchsart
- popcorn
- Biologische Quelle
- synthetic
- JECFA Number
- 784 · 784
- BRN
- 109630 · 109630
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
- InChIKey
- DBZAKQWXICEWNW-UHFFFAOYSA-N
- SMILES
- CC(=O)c1cnccn1
- LogP
- 0.2 · 0.20
- CAS Datenbank
- 22047 · 22047-25-2(CAS DataBase Reference)
- NIST chemische Informationen
- Acetylpyrazine(22047-25-2)
- EPA chemische Informationen
- 1 · Ethanone, 1-pyrazinyl- (22047-25-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 54.2% (154 of 284) of all reports.
Warning
H315 (45.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 284 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Ethanone, 1-pyrazinyl-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-pyrazinyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (45.8%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(2-pyrazinyl)-: ACTIVE
Anwendungen
OccurrenceReported found in guava fruit (Psidium guajava L.), wheaten bread, other types of breads, boiled and cooked beef, grilled/roasted uncured pork, pork liver, cocoa, coffee, black tea, roasted barley, roasted filbert (Corylus avellano), roasted peanut (Arachis hypogea), roasted almond (Prunus amygdalus), scallop, filberts, popcorn and sesame oil.
VerwendenAcetylpyrazine has been used in synthesis of:7-heteroaryl-pyrazolo[1,5-a]pyrimidine-3-carboxamidescopper (II) complexes with di-imine ligandsN(4) substituted thiosemicarbazones
Darstellung
synthetischesynthesis of acetylpyrazine: By the ester condensation of EtO2 C-pyrazine; by dehydrating pyrazynamide with POCI3 and then reacting the resulting 2-cyano-pyrazine with methyl magnesium bromide.
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Ergänzende Hinweise
DefinitionChEBI: 2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.
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