1-(3,5-dimethylpyrazin-2-yl)ethan-1-one

• ChemBase ID: 144868
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: Cc1cnc(c(n1)C)C(=O)C
• Canonical SMILES: Cc1cnc(c(n1)C)C(=O)C
• InChI: InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3
• InChIKey: UCGOSAWBWFUKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylpyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethylpyrazin-2-yl)ethanone
• Synonyms: 2-Acetyl-3,5(6)-dimethylpyrazine, mixture of isomers; 1-(3,5-Dimethylpyrazin-2-yl)ethanone; 2-乙酰基-3,5(6)-二甲基吡嗪

Database IDs

• CAS Number: 54300-08-2
• EC Number: 259-076-0
• MDL Number: MFCD00055023
• PubChem SID: 24901645; 162239080
• PubChem CID: 104721
• FEMA ID: 3327
• Council of Europe Number: 11294
• Flavis Number: 14.055

CALCULATED PROPERTIES

• Acid pKa: 14.851264
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25588217
• LogD (pH = 7.4): -0.25586113
• Log P: -0.25586087
• Molar Refractivity: 40.958 cm^3
• Polarizability: 15.814772 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/7 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.073 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)
• Vapor Pressure: 3 mmHg ( 20 °C)
• Organoleptic: caramel; hazelnut

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%; 95+%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - W332704

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