Butyrophenone (CAS 495-40-9) — Woody Middle Note Fragrance Ingredient
Butyrophenone
CAS 495-40-9
What Is Butyrophenone?
Butyrophenone is a synthetic aromatic compound primarily used in industrial fragrance applications. It’s not commonly found in consumer products but may appear in some specialty fragrances. This ketone serves as a building block for more complex aroma chemicals, contributing subtle woody and floral nuances when used in trace amounts.
Safety Profile
PROFESSIONAL USEWhat Does Butyrophenone Smell Like?
Butyrophenone presents a sharp, penetrating aroma with initial harsh chemical notes that evolve into a dry, woody character. The scent profile carries faint floral undertones reminiscent of hawthorn blossoms, though dominated by a persistent ketonic sharpness. In dilution, it develops a slightly sweet, powdery dry-down that lingers close to the skin.
2D Molecular Structure
SMILES: CCCC(=O)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Butyrophenone belongs to the aromatic ketone class, structurally similar to acetophenone but with an extended carbon chain. This synthetic compound is produced through Friedel-Crafts acylation of benzene with butyryl chloride. The molecule lacks chiral centers, existing as a single stereoisomer. Its carbonyl group makes it moderately polar, while the aromatic ring contributes to its volatility.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrance | 0.1-0.5% | Up to 1% | Used as a modifier in complex accords |
| Functional Products | Trace | Below 0.1% | Masking agent in some formulations |
Classic Accords
Tip: Use in extreme dilution to avoid overpowering harshness in fine fragrance applications.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to butyrophenone.
GHS Classification
RIFM Assessment
Limited RIFM assessment available; recommended for professional use only.
Sustainability
As a synthetic compound, butyrophenone production relies on petrochemical feedstocks. The environmental impact is moderate, with standard industrial precautions required during manufacturing. No known natural sources exist, making sustainability dependent on green chemistry approaches to synthesis.
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Ingredient Data Sheet
CAS 495-40-9Physical Properties
| Molecular Weight | 148.2 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.5🔬 PubChem |
| Boiling Point | 229 °C🔬 EPA CompTox |
| Vapor Pressure | 0.08 mmHg @ 25°C📊 OPERA |
| Flash Point | 88 °C🔬 EPA CompTox |
| Involatility Index | 0.0071💻 Calculated |
| log Kp (skin permeability) | -1.829💻 Calculated |
| SMILES | CCCC(=O)C1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | butterycreamyfloralfruitynuttysweetvanilla• leffingwell |
| Functional Groups | ketonearomatic💻 RDKit |
| “ceous odor. There is a trace of resemblance to the Coumarins in this odor.”📖 Arctander | |
Flavor Notes (Arctander)
| “Sweet creamy-nutlike taste, but rather weak. Used occasionally in flavor compositions for imitation Walnut, Hazelnut, for Butter-scotch, etc.”📖 Arctander |
Regulatory Status
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
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: DTXSID3047059
Physical Properties
| Molecular Weight | 148.205 g/mol🔬 EPA CompTox |
| Density | 0.988 g/cm^3🔬 EPA CTX |
| Boiling Point | 228.75 °C🔬 EPA CTX |
| Melting Point | 11.938 °C🔬 EPA CTX |
| Flash Point | 88 °C🔬 EPA CTX |
| Refractive Index | 1.503 Dimensionless📊 OPERA |
| Molar Volume | 153.977 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.77 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.808 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.808 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.26 Log10 unitless📊 OPERA |
| Water Solubility | 0.007 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.08 mmHg🔬 EPA CTX |
| Viscosity | 2.326 cP📊 OPERA |
| Surface Tension | 36.367 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.264 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 45.547 cm^3/mol📊 OPERA |
| Polarizability | 18.056 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.
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