5-(butan-2-yl)-2,3-dimethylpyrazine

• ChemBase ID: 143415
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: CCC(C)c1cnc(c(n1)C)C
• Canonical SMILES: CCC(c1cnc(c(n1)C)C)C
• InChI: InChI=1S/C10H16N2/c1-5-7(2)10-6-11-8(3)9(4)12-10/h6-7H,5H2,1-4H3
• InChIKey: ZTPIKPFNCVSISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-2,3-dimethylpyrazine
• IUPAC Traditional name: 2,3-dimethyl-5-(sec-butyl)pyrazine
• Synonyms: 5-(sec-Butyl)-2,3-dimethylpyrazine; 2,3-Dimethyl-5-(1-methylpropyl)pyrazine; 2,3-Dimethyl-5-sec-butylpyrazine; 5-sec-Butyl-2,3-dimethylpyrazine

Database IDs

• CAS Number: 32263-00-6
• MDL Number: MFCD08457805
• PubChem SID: 162237635
• PubChem CID: 520567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6200256
• LogD (pH = 7.4): 1.6201013
• Log P: 1.6201023
• Molar Refractivity: 49.3211 cm^3
• Polarizability: 19.358751 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: 0.931 g/mL at 25 °C
• Refractive Index: n20/D 1.493

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95+%; 98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C10H16N2

DETAILS

Sigma Aldrich - W530511

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