3-Propylphenol (CAS 621-27-2) — Woody Base Note Fragrance Ingredient
3-Propylphenol
CAS 621-27-2
What Is 3-Propylphenol?
3-Propylphenol is a synthetic aromatic compound rarely encountered by consumers outside of specialized fragrance applications. It’s primarily used by perfumers as a building block in creating more complex scent profiles. While not a household name, this ingredient matters in perfumery for its ability to contribute warm, phenolic nuances that can enhance other materials in a composition.
Safety Profile
PROFESSIONAL USEWhat Does 3-Propylphenol Smell Like?
3-Propylphenol presents a sharp, medicinal phenolic character with underlying warm, slightly rubbery nuances. The opening is intensely chemical – reminiscent of hospital disinfectants – that gradually softens into a leathery, smoked wood impression. Dry-down reveals faint sweet, almost vanilla-like undertones, though these remain overshadowed by the dominant phenolic nature. The odor is persistent and linear, without significant evolution, making it more useful as a fixative than a top note.
2D Molecular Structure
SMILES: CCCC1=CC(O)=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Propylphenol belongs to the alkylphenol class, synthesized through Friedel-Crafts alkylation of phenol with propyl halides or via other alkylation methods. As a synthetic compound, it doesn’t occur naturally. The propyl side chain influences both volatility and odor characteristics compared to simpler phenols. The molecule lacks chiral centers, existing as a single structural isomer. Its phenolic hydroxyl group makes it moderately polar, while the propyl chain provides some hydrophobic character.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 220-230 °C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as phenolic modifier |
| Functional Fragrance | 0.05-0.2% | Up to 0.5% | Masking agent |
| Industrial Applications | 1-5% | Up to 10% | Chemical intermediate |
Classic Accords
Tip: Use minute quantities to add phenolic depth without overwhelming compositions.
Alternatives & Comparisons
Positional isomer with similar but less harsh phenolic character, often preferred when slightly softer profile is needed.
Smaller phenolic molecule with more pronounced medicinal character, useful when stronger phenolic impact is required.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards, but recommended usage levels should be followed due to sensitization potential.
GHS Classification
RIFM Assessment
No specific RIFM assessment found due to limited fragrance use.
Sustainability
As a synthetic material, 3-Propylphenol’s environmental impact primarily relates to its petroleum-derived production. The compound is not known to bioaccumulate significantly. Manufacturing processes should follow green chemistry principles to minimize waste and energy use. Proper disposal is essential to prevent aquatic contamination due to phenolic toxicity.
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References
- PubChem Compound Summary for 3-Propylphenol PubChem CID unavailable
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 621-27-2Physical Properties
| Molecular Weight | 136.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 228.1 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0407 mmHg @ 25°C📊 OPERA |
| Flash Point | 108.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0038💻 Calculated |
| log Kp (skin permeability) | -1.472💻 Calculated |
| SMILES | CCCC1=CC(=CC=C1)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.3 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | phenolaromatic💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.0003 ppm (n=3)📖 van Gemert |
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: DTXSID10211145
Physical Properties
| Molecular Weight | 136.194 g/mol🔬 EPA CompTox |
| Density | 1.011 g/cm^3📊 OPERA |
| Boiling Point | 228.05 °C🔬 EPA CTX |
| Melting Point | 26 °C🔬 EPA CTX |
| Flash Point | 108.85 °C🔬 EPA CTX |
| Refractive Index | 1.529 Dimensionless📊 OPERA |
| Molar Volume | 137.187 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.018 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.018 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.017 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.15 Log10 unitless📊 OPERA |
| Water Solubility | 0.014 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.043 mmHg📊 OPERA |
| Viscosity | 6.484 cP📊 OPERA |
| Surface Tension | 36.517 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.649 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 20.23 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 42.317 cm^3/mol📊 OPERA |
| Polarizability | 16.776 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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