5-ethyl-2-methylpyridine

• ChemBase ID: 87545
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: n1c(ccc(c1)CC)C
• Canonical SMILES: CCc1ccc(nc1)C
• InChI: InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
• InChIKey: NTSLROIKFLNUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methylpyridine
• IUPAC Traditional name: 5-ethyl-2-methylpyridine
• Synonyms: 5-Ethyl-2-picoline; 5-Ethyl-2-methylpyridine; NSC 1984; 5-Ethyl-2-methylpyridine; 5-Ethyl-2-methylpyridine; 2-Methyl-5-ethylpyridine; 3-Ethyl-6-methylpyridine; 5-Ethyl-α-picoline; 6-Methyl-3-ethylpyridine; Aldehydecollidine; Aldehydine; Collidine; MEP; 5-Ethyl-2-picoline; 5-乙基-2-甲基吡啶; 5-乙基-2-皮考啉; 5-乙基-2-甲基-吡啶

Database IDs

• CAS Number: 104-90-5
• EC Number: 203-250-0
• MDL Number: MFCD00006344
• Beilstein Number: 109269
• Merck Index: 143844
• PubChem SID: 24846954; 162074585; 24901774
• PubChem CID: 7728
• FEMA ID: 3546
• Council of Europe Number: 11385
• Flavis Number: 14.066

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1469411
• LogD (pH = 7.4): 1.8201622
• Log P: 1.8449336
• Molar Refractivity: 38.1348 cm^3
• Polarizability: 14.821397 Å^3

PROPERTIES

Physical Property

• Melting Point: -70.3°C; -71°C
• Boiling Point: 178 °C(lit.); 178°C; 178-179°C
• Flash Point: 158 °F; 66°C(150°F); 70 °C
• Density: 0.9184 g/ml; 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.4970; n20/D 1.497(lit.)
• Vapor Density: 4.2 (vs air)

Safety Information

• Storage Warning: Corrosive
• RTECS: TJ6825000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2300; UN2300
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; R:22-27
• Safety Statements: 26-36/37/39-45; 9-20-26-36/37/39-45; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311 + H331-H314; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2300 6.1/PG 3

Product Information

• Purity: ≥96%; 98%
• Grade: NI
• Empirical Formula (Hill Notation): C8H11N

DETAILS

MP Biomedicals - 05206872

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 110051

Packaging
500 g in glass bottle

Sigma Aldrich - W354600

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Toronto Research Chemicals - E925530

Perfume composition.

REFERENCES

• Hansen, B., et al.: Environ. Toxicol. Chem., 18, 772 (1999)