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

• ChemBase ID: 144461
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: Cc1c(nc(cn1)CC(C)C)C
• Canonical SMILES: CC(Cc1cnc(c(n1)C)C)C
• InChI: InChI=1S/C10H16N2/c1-7(2)5-10-6-11-8(3)9(4)12-10/h6-7H,5H2,1-4H3
• InChIKey: HPAYBTQBMQPWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-(2-methylpropyl)pyrazine
• IUPAC Traditional name: 2,3-dimethyl-5-(2-methylpropyl)pyrazine
• Synonyms: 2,3-Dimethyl-5-(2-methylpropyl)pyrazine; 2,3-Dimethyl-5-isobutylpyrazine; 5-Isobutyl-2,3-dimethylpyrazine; 5-Isobutyl-2,3-dimethylpyrazine

Database IDs

• CAS Number: 54410-83-2
• MDL Number: MFCD06200839
• PubChem SID: 162238676
• PubChem CID: 528108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3640356
• LogD (pH = 7.4): 1.3641338
• Log P: 1.364135
• Molar Refractivity: 49.2952 cm^3
• Polarizability: 19.359205 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 181.4 °F; 83 °C
• Density: 0.925 g/mL at 25 °C
• Refractive Index: n20/D 1.492

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: 95+%; 97%
• Grade: Kosher
• Empirical Formula (Hill Notation): C10H16N2

DETAILS

Sigma Aldrich - W530526

Packaging
1 sample in glass bottle
100, 500 g in glass bottle