2-methyl-3-propylpyrazine

• ChemBase ID: 137881
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: CCCc1c(nccn1)C
• Canonical SMILES: Cc1nccnc1CCC
• InChI: InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
• InChIKey: XAWKNALRUSOTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-propylpyrazine
• IUPAC Traditional name: pyrazine, 2-methyl-3-propyl-
• Synonyms: 2-Methyl-3-propylpyrazine; 2-Methyl-3-n-propylpyrazine; 2-甲基-3-丙基吡嗪; 2-甲基-3-正丙基吡嗪

Database IDs

• CAS Number: 15986-80-8
• EC Number: 240-121-8
• MDL Number: MFCD00010096
• PubChem SID: 162232142
• PubChem CID: 85224
• Flavis Number: 14.129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9457041
• LogD (pH = 7.4): 0.9457453
• Log P: 0.9457458
• Molar Refractivity: 40.1551 cm^3
• Polarizability: 15.748357 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-190 °C/763 mmHg(lit.); 189-190°C
• Flash Point: 156.2 °F; 68°C(156°F); 69 °C
• Density: 0.981; 0.981 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)
• Organoleptic: nutty

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 97%; 99%
• Grade: Kosher
• Empirical Formula (Hill Notation): C8H12N2