2-ethyl-3-methylpyrazine

• ChemBase ID: 90523
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: n1c(c(ncc1)C)CC
• Canonical SMILES: CCc1nccnc1C
• InChI: InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
• InChIKey: LNIMMWYNSBZESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-methylpyrazine
• IUPAC Traditional name: pyrazine, 2-ethyl-3-methyl-
• Synonyms: 2-Ethyl-3-methylpyrazine; 2-Ethyl-3-methylpyrazine; 2-乙基-3-甲基吡嗪

Database IDs

• CAS Number: 15707-23-0
• EC Number: 239-799-8
• MDL Number: MFCD00006150
• Beilstein Number: 956775
• PubChem SID: 162077320; 24901497; 24857203
• PubChem CID: 27457
• FEMA ID: 3155
• Council of Europe Number: 548
• Flavis Number: 14.006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50113344
• LogD (pH = 7.4): 0.5011766
• Log P: 0.50117713
• Molar Refractivity: 35.5541 cm^3
• Polarizability: 13.904727 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-171°C; 57 °C/10 mmHg(lit.); 57°C/10mm
• Flash Point: 136.4 °F; 57°C; 57°C(134°F); 58 °C
• Density: 0.987; 0.987 g/mL at 25 °C
• Refractive Index: 1.5030; n20/D 1.503(lit.)
• Organoleptic: hazelnut; earthy; potato

Safety Information

• Storage Warning: Irritant
• RTECS: UQ3335000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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: ≥98%; 95+%; 98+%; 99%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H10N2