2,5-dimethylpyrazine

• ChemBase ID: 68542
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1(cnc(cn1)C)C
• Canonical SMILES: Cc1ncc(nc1)C
• InChI: InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
• InChIKey: LCZUOKDVTBMCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylpyrazine
• IUPAC Traditional name: 2,5-dimethylpyrazine
• Synonyms: 2,5-Dimethylpyrazine; 2,5-Dimethylpyrazine; Ketine; 2,5-二甲基吡嗪

Database IDs

• CAS Number: 123-32-0
• EC Number: 204-618-3
• MDL Number: MFCD00006147
• Beilstein Number: 107052
• PubChem SID: 162034273; 24865995; 24901599; 24850501
• PubChem CID: 31252
• FEMA ID: 3272
• Council of Europe Number: 2210
• Flavis Number: 14.02

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19940983
• LogD (pH = 7.4): -0.19935934
• Log P: -0.1993587
• Molar Refractivity: 30.9272 cm^3
• Polarizability: 12.062276 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C
• Boiling Point: 154-155°C; 155 °C(lit.); 155°C
• Flash Point: 147.2 °F; 63°C; 63°C(145°F); 64 °C
• Density: 0.99; 0.99 g/ml; 0.99 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.5 00; n20/D 1.502; n20/D 1.502(lit.)
• Organoleptic: meaty; nutty; medicinal; woody

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• RTECS: UQ2800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (GC); ≥98%; 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C6H8N2

DETAILS

MP Biomedicals - 02150949

Purity: 99%
1 ml = approx. 0.99 g

Sigma Aldrich - 175420

Packaging
5 g in glass bottle

Sigma Aldrich - W327204

Other Notes
remainder 2,6-dimethylpyrazine
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 500 g in glass bottle

REFERENCES

• Attempted lithiation led to rapid decomposition and self-condensation of the anion to give tarry products: J. Org. Chem., 45, 999 (1980).