2-Acetylpyridine (CAS 1122-62-9) — Sweet Middle Note Fragrance Ingredient
2-Acetylpyridine
CAS 1122-62-9
What Is 2-Acetylpyridine?
2-Acetylpyridine is a synthetic aroma chemical with a distinct nutty, popcorn-like scent. It’s found in trace amounts in some roasted foods and tobacco, but primarily used in fragrance creation. This molecule adds warm, toasted nuances to perfumes, particularly in gourmand and tobacco accords where its unique character enhances depth and complexity.
Safety Profile
USE WITH AWARENESSWhat Does 2-Acetylpyridine Smell Like?
2-Acetylpyridine bursts with an initial sharp, almost burnt popcorn note that quickly settles into a warm, nutty heart reminiscent of roasted peanuts and toasted bread crusts. As it evolves, a subtle tobacco leaf character emerges, blending with faint earthy undertones. The dry-down reveals a persistent, slightly sweet muskiness that lingers close to the skin. Its behavior is tenacious for a pyrazine derivative, transitioning from bold foodie top notes to a sophisticated base that works exceptionally well in modern gourmand compositions.
2D Molecular Structure
SMILES: CC(=O)C1=CC=CC=N1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Acetylpyridine belongs to the pyridine class of heterocyclic compounds, characterized by a nitrogen-containing six-membered ring. This synthetic molecule is produced through Friedel-Crafts acylation of pyridine derivatives. Its ketone functional group adjacent to the nitrogen atom creates unique electronic effects that influence both its odor profile and chemical reactivity. The planar structure allows for strong interactions with olfactory receptors, explaining its potent aroma at low concentrations despite moderate volatility.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Powerful modifier for tobacco accords |
| Functional Fragrance | 0.01-0.1% | Up to 0.3% | Used sparingly in air care products |
Classic Accords
Tip: Use in micro-doses to avoid overpowering blends; excellent for adding roasted nuances without excessive sweetness.
Alternatives & Comparisons
Offers similar roasted notes but with added potato skin character, useful when a more complex pyrazine profile is desired.
Provides comparable nutty aspects with less burnt character, suitable for lighter applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
GHS Classification
RIFM Assessment
Limited safety data available; recommended for use at low concentrations pending further assessment.
Sustainability
As a synthetic material, 2-Acetylpyridine’s environmental impact is primarily from petrochemical feedstocks. Its high potency means minimal quantities are required in formulations, reducing overall material usage. No known natural sources exist, making synthetic production the only viable route.
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Ingredient Data Sheet
CAS 1122-62-9Physical Properties
| Molecular Weight | 121.14 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.9🔬 PubChem |
| Boiling Point | 189 °C🔬 EPA CompTox |
| Vapor Pressure | 0.37 mmHg @ 25°C📊 OPERA |
| Flash Point | 73.3 °C🔬 EPA CompTox |
| Involatility Index | 0.0362💻 Calculated |
| log Kp (skin permeability) | -2.8💻 Calculated |
| SMILES | CC(=O)C1=CC=CC=N1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketonearomatic💻 RDKit |
| A colorless liquid with tobacco-like aroma.📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 0.019 ppm📖 van Gemert |
Regulatory Status
| IOFI Classification | Nature Identical📖 Fenaroli |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID7024409
Physical Properties
| Molecular Weight | 121.139 g/mol🔬 EPA CompTox |
| Density | 1.07 g/cm^3📊 OPERA |
| Boiling Point | 191.5 °C🔬 EPA CTX |
| Melting Point | 9 °C🔬 EPA CTX |
| Flash Point | 73.375 °C🔬 EPA CTX |
| Refractive Index | 1.514 Dimensionless📊 OPERA |
| Molar Volume | 114.188 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.848 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.766 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.767 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.31 Log10 unitless📊 OPERA |
| Water Solubility | 0.156 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.356 mmHg📊 OPERA |
| Viscosity | 2.106 cP📊 OPERA |
| Surface Tension | 39.944 dyn/cm📊 OPERA |
| Thermal Conductivity | 149.43 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 29.96 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 34.372 cm^3/mol📊 OPERA |
| Polarizability | 13.626 Å^3📊 OPERA |
Data Sources:
🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.
