2,3-dimethyl-5-(2-methylbutyl)pyrazine

• ChemBase ID: 144187
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: CCC(C)Cc1cnc(c(n1)C)C
• Canonical SMILES: CCC(Cc1cnc(c(n1)C)C)C
• InChI: InChI=1S/C11H18N2/c1-5-8(2)6-11-7-12-9(3)10(4)13-11/h7-8H,5-6H2,1-4H3
• InChIKey: QJQUDEDFDDMKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-(2-methylbutyl)pyrazine
• IUPAC Traditional name: 2,3-dimethyl-5-(2-methylbutyl)pyrazine
• Synonyms: 2,3-Dimethyl-5-(2-methylbutyl)pyrazine

Database IDs

• CAS Number: 75492-01-2
• MDL Number: MFCD08457806
• PubChem SID: 162238404
• PubChem CID: 528106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.808605
• LogD (pH = 7.4): 1.8087025
• Log P: 1.8087038
• Molar Refractivity: 53.8962 cm^3
• Polarizability: 21.204185 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 210.2 °F; 99 °C
• Density: 0.927 g/mL at 25 °C
• Refractive Index: n20/D 1.494

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Grade: Kosher
• Empirical Formula (Hill Notation): C11H18N2

DETAILS

Sigma Aldrich - W530532

Packaging
1 sample in glass bottle
50, 250 g in glass bottle