Grundinformationen
- Standard-SMILES
Cc1cnc(C)cn1- InChIKey
LCZUOKDVTBMCMX-UHFFFAOYSA-N- Summenformel
- C6H8N2
- Durchschnittliche Molmasse
- 108,14 g/mol
- Monoisotopische Masse
- 108,06874826
Überblick
2,5-Dimethylpyrazine is a member of pyrazines.
Namen und Bezeichner
- Bevorzugter Name
- 2,5-Dimethylpyrazine
- IUPAC
- 2,5-dimethylpyrazine
- Lokaler Name
- 2,5-Dimethylpyrazin
- Englischer Name
- 2,5-Dimethyl pyrazine
- Summenformel
- C6H8N2
- Molmasse
- 108.14
Namen und Synonyme
2,5-DIMETHYLPYRAZINE123-32-0Pyrazine, 2,5-dimethyl-2,5-Dimethyl-1,4-diazineKetineFEMA No. 3272V99Y0MUY1QNSC-49139DTXSID6047652RefChem:82971DTXCID4027652204-618-3
Weitere Namen anzeigen
Pyrazine,2,5-dimethyl-2,5-Dimethylprazin2,5-DimethylStructural formula2,5-dimethyl-pyrazintomfor
2,5-Dimethyl pyrazineNSC 491392,5-Dimethylpiazine2,5-DimethylparadiazineMFCD000061472,5-Dimethyl-pyrazinePYRAZINE,2,5-DIMETHYLFEMA 3272
Datenbank-Bezeichner
- CAS
123-32-0- PubChem CID
- 31252
- DTXSID
DTXSID6047652- ChEMBL
CHEMBL94709- ChEBI
CHEBI:89762- UNII
- V99Y0MUY1Q
- EC Number
- 204-618-3
- Nikkaji
- J2.009E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 25,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 62,9
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyrazines
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2,5-Dimethylpyrazine) -> IFRA transparency List
LogP0.63
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.982-1.000
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water, organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
154.00 to 156.00 °C. @ 760.00 mm Hg
155 °C
Melting Point15 °C
Vapor Pressure1.5 [mmHg]
Refractive Index1.497-1.503
Physikochemische Eigenschaften
- Schmelzpunkt
- 15 °C · 15°C
- Siedepunkt
- 155 °C · 155 °C (lit.)
- Dichte
- 0.99 g/mL · 0.99 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.502(lit.)
- FEMA
- 3272 · 3272 | 2,5-DIMETHYLPYRAZINE
- Flammpunkt
- 147 °F · 147 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 2.21 · 2.21±0.10(Predicted)
- Aggregatzustand
- Liquid
- Wichte
- 0.99 · 0.990
- Farbe
- Clear colorless to pale yellow
- PH
- 7 · 7 (H2O)
- Geruch (Odor)
- 0.1 % · at 0.10 % in dipropylene glycol. nutty roasted baked potato
- Geruchsart
- chocolate
- Biologische Quelle
- synthetic
- JECFA Number
- 766 · 766
- BRN
- 107052 · 107052
- Henry's Law Constant
- 7.1 · 7.1×100 mol/(m3Pa) at 25℃, Marin et al. (1999)
- Dielectric constant
- 2.44 · 2.4399999999999999
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
- InChIKey
- LCZUOKDVTBMCMX-UHFFFAOYSA-N
- SMILES
- Cc1cnc(C)cn1
- LogP
- 0.64 · 0.64
- CAS Datenbank
- 123 · 123-32-0(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Pyrazine, 2,5-dimethyl-(123-32-0)
- EPA chemische Informationen
- 2 · Pyrazine, 2,5-dimethyl- (123-32-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1762 reports by companies from 9 notifications to the ECHA C&L Inventory.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: Pyrazine, 2,5-dimethyl-
Regulation (EC) No 1831/2003 (amended)
2,5-Dimethylpyrazine: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses convulsions in acute intraperitoneal studies of mice; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and Categories
Acute Tox. 4 (100%)
Flammable liquids - Category 3
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 29339990
- RTECS-Nr.
- UQ2800000
- risk_code
- 22-36/37/38-R22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPyrazine, 2,5-dimethyl-: ACTIVE
Anwendungen
OccurrenceReported to be present in bakery products, roasted barley, cocoa products, roasted coffee, dairy products, pork, peanuts, pecans, filberts, popcorn, potato products, rum and whiskey, soy products; a volatile component in roasted filberts and in potato chips; reportedly identified in the fat of cooked beef; also reported found in toasted off-flavors. Also reported in cheeses, butter, boiled eggs, grilled beef, tea, barley, oats, oatmeal, soybeans, heated beans, kohlrabi, shrimp and mushrooms. Also reported found in coffee, potato chips and shrimp
Verwenden2,5-Dimethyl pyrazine is used for blending food, nuts and beverage flavors.
Darstellung
synthetischeBy the interaction of acrolein and ammonia when heated in glycerol in the presence of ammonium salts; by self-condensation of aminoacetone, followed by oxidation with mercury chloride.
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