3-ethylpyridine

• ChemBase ID: 104993
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: CCc1cccnc1
• Canonical SMILES: CCc1cccnc1
• InChI: InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
• InChIKey: MFEIKQPHQINPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyridine
• IUPAC Traditional name: 3-ethylpyridine
• Synonyms: 3-Ethylpyridine; beta-Lutidine; 3-ETHYLPYRIDINE; 3-乙基吡啶

Database IDs

• CAS Number: 536-78-7
• EC Number: 208-647-2
• MDL Number: MFCD00006413
• Beilstein Number: 106479
• Merck Index: 143848
• PubChem SID: 24901519; 162092245; 24848524
• PubChem CID: 10823
• FEMA ID: 3394
• Council of Europe Number: 11386
• Flavis Number: 14.061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4244674
• LogD (pH = 7.4): 1.7078062
• Log P: 1.7135634
• Molar Refractivity: 33.5433 cm^3
• Polarizability: 13.054888 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -77 - -75°C; -77°C
• Boiling Point: 163-166 °C(lit.); 165-166°C; 166 C
• Flash Point: 123.8 °F; 48.8 C; 49°C(120°F); 51 °C
• Density: 0.941; 0.95 g/ml; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.502(lit.)
• Hydrophobicity(logP): 1.673
• Organoleptic: caramel; musty; smoky; peanut; vegetable; coffee; tobacco; meaty; earthy

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20/21/22-36/37/38; 10-36/37/38; R:10
• Safety Statements: 16-26-36/37; 26-36/37; S:9-16-29
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95%; 95+%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H9N

DETAILS

MP Biomedicals - 02158009

1 ml = approx. 0.95 g

MP Biomedicals - 05220532

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W339407

Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Coffee, cooked chicken, dried bonito, krill, tea and Virginia tobacco.

Sigma Aldrich - 142395

Packaging
5 g in glass bottle