2,4-Xylenol (CAS 105-67-9) — Woody Middle Note Fragrance Ingredient
2,4-Xylenol
CAS 105-67-9
What Is 2,4-Xylenol?
2,4-Xylenol is a synthetic aromatic compound primarily used in industrial applications and some niche fragrances. It’s encountered in disinfectants, resins, and occasionally as a minor component in smoky or medicinal scents. This phenol derivative matters in perfumery for adding sharp, phenolic character to leather, smoke, or tar accords, though its use is limited due to its intense nature.
Safety Profile
PROFESSIONAL USEWhat Does 2,4-Xylenol Smell Like?
2,4-Xylenol presents a sharp, medicinal punch reminiscent of hospital antiseptics with a phenolic backbone. The initial blast is intensely smoky and tar-like, evolving into a dry, woody character with hints of burnt rubber. At extreme dilution, it can contribute leathery facets. The dry-down remains persistently medicinal with a lingering industrial edge, making it more suitable for avant-garde compositions than mainstream perfumery.
2D Molecular Structure
SMILES: CC1=CC(C)=C(O)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2,4-Xylenol is a dimethylphenol belonging to the cresol family, with methyl groups at positions 2 and 4 on the phenol ring. Industrially produced via methylation of phenol or from coal tar fractions. The electron-donating methyl groups increase electron density on the aromatic ring compared to phenol itself. This synthetic route typically yields a mixture of xylenol isomers that must be separated through fractional distillation.
Physical & Chemical Properties
| Boiling Point | 211-212 °C |
|---|---|
| Melting Point | 24-26 °C |
| Density | 1.036 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.01-0.1% | Up to 0.5% | Used sparingly for phenolic effects |
| Functional Fragrance | 0.05-0.2% | Up to 1% | Disinfectant character applications |
Classic Accords
Tip: Always pre-dilute to 1% or below before incorporating into blends due to intense phenolic character.
Alternatives & Comparisons
Less intense phenolic character with similar medicinal qualities but better blending potential at slightly higher concentrations.
Provides smoky phenolic notes with added vanilla-like sweetness, more versatile in fragrance applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not specifically restricted by IFRA but falls under general phenol limitations. Use at minimal effective levels.
GHS Classification
RIFM Assessment
RIFM recommends extreme caution due to phenol toxicity profile and skin irritation potential.
Sustainability
Synthesized from petrochemical feedstocks with moderate environmental impact. No known natural sources. Waste streams require careful handling due to phenolic toxicity. Not considered renewable or biodegradable.
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References
- PubChem Compound Summary for 2,4-Xylenol PubChem CID 7684
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 105-67-9Physical Properties
| Molecular Weight | 122.16 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 212.2 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0621 mmHg @ 25°C📊 OPERA |
| Flash Point | 112.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0061💻 Calculated |
| log Kp (skin permeability) | -1.812💻 Calculated |
| SMILES | CC1=CC(=C(C=C1)O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | burntphenolicsharp• leffingwell |
| Functional Groups | phenolaromatic💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.4 ppm📖 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: DTXSID2021864
Physical Properties
| Molecular Weight | 122.167 g/mol🔬 EPA CompTox |
| Density | 0.982 g/cm^3🔬 EPA CTX |
| Boiling Point | 211.128 °C🔬 EPA CTX |
| Melting Point | 24.286 °C🔬 EPA CTX |
| Flash Point | 94.55 °C🔬 EPA CTX |
| Refractive Index | 1.54 Dimensionless📊 OPERA |
| Molar Volume | 120.414 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.303 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.33 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.33 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.07 Log10 unitless📊 OPERA |
| Water Solubility | 3.121 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.089 mmHg🔬 EPA CTX |
| Viscosity | 5.377 cP📊 OPERA |
| Surface Tension | 36.583 dyn/cm📊 OPERA |
| Thermal Conductivity | 144.509 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 | 0 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 37.784 cm^3/mol📊 OPERA |
| Polarizability | 14.979 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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