1-(3-ethylpyrazin-2-yl)ethan-1-one

• ChemBase ID: 106702
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: CCc1nccnc1C(=O)C
• Canonical SMILES: CCc1nccnc1C(=O)C
• InChI: InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
• InChIKey: PPJSYGVFDJEMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethylpyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethylpyrazin-2-yl)ethanone
• Synonyms: 2-Acetyl-3-ethylpyrazine; 2-ACETYL-3-ETHYLPYRAZINE; 1-(3-Ethylpyrazin-2-yl)ethanone; 2-乙酰基-3-乙基吡嗪

Database IDs

• CAS Number: 32974-92-8
• EC Number: 251-316-2
• MDL Number: MFCD00038028
• Beilstein Number: 742901
• PubChem SID: 162087311; 24901586
• PubChem CID: 61918
• FEMA ID: 3250
• Council of Europe Number: 11293
• Flavis Number: 14.049

CALCULATED PROPERTIES

• Acid pKa: 14.600004
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3133023
• LogD (pH = 7.4): 0.31330475
• Log P: 0.3133048
• Molar Refractivity: 40.9934 cm^3
• Polarizability: 15.88908 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-56 °C/1 mmHg(lit.); 54-56°C/1mm
• Flash Point: 188.6 °F; 87 °C; 87°C(188°F)
• Density: 1.075; 1.075 g/mL at 25 °C(lit.)
• Refractive Index: 1.5150; n20/D 1.515(lit.)
• Organoleptic: oily; nutty; meaty; vegetable

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, 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%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

MP Biomedicals - 05201069

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W325007

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