2-methoxy-3-methylpyrazine

• ChemBase ID: 146390
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: Cc1c(nccn1)OC
• Canonical SMILES: COc1nccnc1C
• InChI: InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
• InChIKey: VKJIAEQRKBQLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-methylpyrazine
• IUPAC Traditional name: pyrazine, 2-methoxy-3-methyl-
• Synonyms: 2-Methoxy-3-methylpyrazine; 2-Methoxy-3-methylpyrazine; 2-甲氧基-3-甲基哌嗪; 2-甲氧基-3-甲基吡嗪

Database IDs

• CAS Number: 2847-30-5
• EC Number: 220-651-6
• MDL Number: MFCD00006127
• Beilstein Number: 878809
• PubChem SID: 24857949; 162240587; 24901537
• PubChem CID: 17898
• FEMA ID: 3183
• Council of Europe Number: 2266
• Flavis Number: 14.126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.106036074
• LogD (pH = 7.4): 0.10605713
• Log P: 0.1060574
• Molar Refractivity: 33.1124 cm^3
• Polarizability: 12.833963 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159°C
• Flash Point: 132.8 °F; 55°C(131°F); 56 °C
• Density: 1.06 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5065; n20/D 1.507(lit.)
• Organoleptic: almond

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H301-H315-H319-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 75%; 97%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; technical grade
• Empirical Formula (Hill Notation): C6H8N2O

DETAILS

Sigma Aldrich - 250562

Other Notes
Contains 2,6-isomers
remainder 2,5-isomers

Sigma Aldrich - 297941

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W318302

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100, 250 g in glass bottle
5 kg in steel drum