Grundinformationen
- Standard-SMILES
Cc1cnccn1- InChIKey
CAWHJQAVHZEVTJ-UHFFFAOYSA-N- Summenformel
- C5H6N2
- Durchschnittliche Molmasse
- 94,11 g/mol
- Monoisotopische Masse
- 94,05309819
Überblick
Methylpyrazine is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a methyl group. It is a flavouring agent found in coffee, peanuts and red peppers. It has a role as a flavouring agent, a plant metabolite and a Maillard reaction product.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylpyrazine
- IUPAC
- 2-methylpyrazine
- Lokaler Name
- 2-Methyl-pyrazin
- Englischer Name
- 2-Methylpyrazine
- Summenformel
- C5H6N2
- Molmasse
- 94.11
Namen und Synonyme
2-METHYLPYRAZINE109-08-0MethylpyrazinePyrazine, methyl-Pyrazine, 2-methyl-2-Methyl-1,4-diazine2-methyl-pyrazinemethyl-pyrazineFEMA No. 3309DTXSID4047620pyrazine, 2-methylRVC6500U9C
Weitere Namen anzeigen
FEMA 3309methyl-pyrazin3-MethylpyrazineMETHYLPYRAZINE, 2-MPZFEMA 3616Methylpiazine
NSC-30412NSC-49138CHEBI:89015RefChem:1113273203-645-8methyl pyrazineMFCD000061422-METHYL PYRAZINE
Datenbank-Bezeichner
- CAS
109-08-0- PubChem CID
- 7976
- DTXSID
DTXSID4047620- ChEMBL
CHEMBL479791- ChEBI
CHEBI:89015- UNII
- RVC6500U9C
- EC Number
- 203-645-8
- Nikkaji
- J1.501F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 25,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 54
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyrazines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Methylpyrazine) -> IFRA transparency List
LogP
0.21
0.23
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.007-1.033
Flavoring AgentsEU Flavoring substances
Solubility
1000 mg/mL at 20 °C
soluble in water and oils
miscible at room temperature (in ethanol)
Boiling Point
135.00 °C. @ 761.00 mm Hg
137 °C
Melting Point-29 °C
Refractive Index1.501-1.509
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Liquid
colourless to slightly yellow liquid with a nutty, cocoa-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -29 °C · -29 °C (lit.)
- Siedepunkt
- 135 °C/761 · 135 °C/761 mmHg (lit.)
- Dichte
- 1.03 g/mL · 1.03 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.504(lit.)
- FEMA
- 3309 · 3309 | 2-METHYLPYRAZINE
- Flammpunkt
- 122 °F · 122 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 20.87 mg/mL · >20.87 mg/mL in EtOH with ultrasonic; >49.9 mg/mL in DMSO;
- Aggregatzustand
- Liquid
- pka
- 1.45 · 1.45(at 27℃)
- Farbe
- Clear colorless to slightly yellow
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. nutty cocoa roasted chocolate peanut green
- Geruchsart
- nutty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Fully miscible in water.
- JECFA Number
- 761 · 761
- BRN
- 105778 · 105778
- Henry's Law Constant
- 4.5 · 4.5×100 mol/(m3Pa) at 25℃, Buttery et al. (1971)
- Major Application
- flavors and fragrances
- InChI
- 1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
- InChIKey
- CAWHJQAVHZEVTJ-UHFFFAOYSA-N
- SMILES
- Cc1cnccn1
- LogP
- 0.18 · 0.18
- CAS Datenbank
- 109 · 109-08-0(CAS DataBase Reference)
- NIST chemische Informationen
- Pyrazine, methyl-(109-08-0)
- EPA chemische Informationen
- Pyrazine, methyl- (109-08-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1659 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: Pyrazine, methyl-
Regulation (EC) No 1831/2003 (amended)
2-Methylpyrazine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquids - Category 3
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29339990
- RTECS-Nr.
- UQ3675000
- risk_code
- 10-22-36/37/38
- Toxizität
- mouse,LD50,intraperitoneal,1820mg/kg (1820mg/kg),Toxicology and Applied Pharmacology. Vol. 17, Pg. 244, 1970.
- hazard_code
- Xn,Xi,F
- safety_code
- 26-36-16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
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 InformationPyrazine, 2-methyl-: ACTIVE
Anwendungen
Beschreibung2-Methylpyrazine has an odor threshold in water variously reported at 60,000 or 105,000 ppb. May be prepared from the corresponding carboxylic acid; by catalytic dehydrogenation of 2-methyl-piperazine; by condensation of methylglyoxal with ethylenediamine.
OccurrenceReported found in bakery products, roasted barley, cocoa products, coffee, dairy products, cooked meats, peanuts, filberts, pecans, popcorn, potato chips, rum and whiskey, soy product, roasted filberts, roasted almonds, guava, papaya, asparagus, kohlrabi, baked and fried potato, milk, boiled egg, smoked fish, beer, coffee, sesame seed, rice, sukiyaki, buckwheat, sweet corn, corn tortillas, malt, wort, wild rice, okra, crayfish, clam, squid and maté.
Verwenden2-Methylpyrazine is used as flavoring agents in bread fresh bread, butter, chocolate, chocolate cocoa, coffee, meat roasted, nut almond.
Darstellung
synthetischeFrom corresponding carboxylic acid; by catalytic dehydrogenation of 2-methyl-piperazine; by condensation of methylglyoxal with ethylenediamine
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