2-methyl-3-(2-methylpropyl)pyrazine

• ChemBase ID: 148748
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: Cc1c(nccn1)CC(C)C
• Canonical SMILES: CC(Cc1nccnc1C)C
• InChI: InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3
• InChIKey: ZHMIODDNZRIENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-methylpropyl)pyrazine
• IUPAC Traditional name: 2-methyl-3-(2-methylpropyl)pyrazine
• Synonyms: 2-Isobutyl-3-methylpyrazine; 2-异丁基-3-甲基吡嗪

Database IDs

• CAS Number: 13925-06-9
• EC Number: 237-693-6
• MDL Number: MFCD00059770
• PubChem SID: 24901479; 162242923
• PubChem CID: 26333
• FEMA ID: 3133
• Flavis Number: 14.044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.232725
• LogD (pH = 7.4): 1.2327644
• Log P: 1.232765
• Molar Refractivity: 44.7037 cm^3
• Polarizability: 17.59263 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199 °C(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.942 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• German water hazard class: 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C9H14N2

DETAILS

Sigma Aldrich - W313300

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle