2-methoxy-3-(propan-2-yl)pyrazine; 2-methoxy-5-(propan-2-yl)pyrazine; 2-methoxy-6-(propan-2-yl)pyrazine

• ChemBase ID: 150125
• Molecular Formular: C24H36N6O3
• Molecular Mass: 456.58104
• Monoisotopic Mass: 456.28488904
• SMILES: CC(C)c1cncc(n1)OC.CC(C)c1cnc(cn1)OC.CC(C)c1c(nccn1)OC
• Canonical SMILES: COc1nccnc1C(C)C.COc1cncc(n1)C(C)C.COc1cnc(cn1)C(C)C
• InChI: InChI=1S/3C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7;1-6(2)7-4-9-5-8(10-7)11-3;1-6(2)7-8(11-3)10-5-4-9-7/h3*4-6H,1-3H3
• InChIKey: MQHZLANELJKBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-(propan-2-yl)pyrazine; 2-methoxy-5-(propan-2-yl)pyrazine; 2-methoxy-6-(propan-2-yl)pyrazine
• IUPAC Traditional name: 2-isopropyl-5-methoxypyrazine; 2-isopropyl-6-methoxypyrazine; 2-methoxy-3-isopropylpyrazine
• Synonyms: 3,5 Or 6-Isopropyl-2-methoxypyrazine; 2-Methoxy-3(5 or 6)-isopropylpyrazine; 3,5或6-异丙基-2-甲氧基吡嗪; 2-甲氧基-3(5或6)-异丙基吡嗪

Database IDs

• CAS Number: 93905-03-4
• EC Number: 299-837-4
• MDL Number: MFCD08056067
• PubChem SID: 162244287
• PubChem CID: 71311442
• FEMA ID: 3358
• Council of Europe Number: 11344
• Flavis Number: 14.121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3495772
• LogD (pH = 7.4): 1.3495795
• Log P: 1.3495796
• Molar Refractivity: 42.3138 cm^3
• Polarizability: 16.506195 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 152.6 °F; 67 °C
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Organoleptic: horseradish; earthy; green; peanut; pepper

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - W335800

Biochem/physiol Actions
Taste at 0.05 to 1.0 ppm
Other Notes
Natural occurrence: Green peas and potatoes.
Packaging
1 g in glass bottle
25 g in poly bottle
100 g in glass bottle