2-(butan-2-yl)-3-methoxypyrazine

• ChemBase ID: 109567
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: CCC(C)c1nccnc1OC
• Canonical SMILES: CCC(c1nccnc1OC)C
• InChI: InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
• InChIKey: QMQDJVIJVPEQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-3-methoxypyrazine
• IUPAC Traditional name: 2-methoxy-3-(sec-butyl)pyrazine
• Synonyms: 2-METHOXY-3-SEC-BUTYLPYRAZINE; 2-sec-Butyl-3-methoxypyrazine; 2-Methoxy-3-(1-methylpropyl)pyrazine; 2-Methoxy-3-(1-methylpropyl)pyrazine; 2-Methoxy-3-sec-butylpyrazine; 3-sec-Butyl-2-methoxypyrazine; 2-sec-Butyl-3-methoxypyrazine; 2-(sec-Butyl)-3-Methoxypyrazine; 2-sec-Butyl-3-methoxypyrazine; 2-仲丁基-3-甲氧基吡嗪; 2-甲氧基-3-(1-甲基丙基)吡嗪; 2-仲丁基-3-甲氧基吡嗪

Database IDs

• CAS Number: 24168-70-5
• EC Number: 246-050-9
• MDL Number: MFCD00006136
• PubChem SID: 162095174; 24901703; 24854599
• PubChem CID: 520098
• FEMA ID: 3433
• Council of Europe Number: 11300
• Flavis Number: 14.062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7941389
• LogD (pH = 7.4): 1.7941481
• Log P: 1.7941482
• Molar Refractivity: 46.9148 cm^3
• Polarizability: 18.346375 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil
• Boiling Point: 50 °C/1 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.996 g/mL at 25 °C; 1 g/mL at 25 °C
• Refractive Index: n20/D 1.492(lit.)
• Organoleptic: green; pepper; vegetable

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 99%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H14N2O

DETAILS

MP Biomedicals - 05211622

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W343307

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

Sigma Aldrich - 243116

Packaging
1 g in glass bottle

Toronto Research Chemicals - B693285

A compound contents in musts and wines from Vitis vinifera variety Cabernet Sauvignon.

REFERENCES

• Murray, K., et al.: J. Sci. Food Agric., 26, 973 (1975)
• Maga, J., et al.: Food Rev. Int., 8, 479 (1975)
• Allen, M., et al.: J. Agric. Food Chem., 43, 769 (1975)