3,5-Dimethoxytoluene (CAS 4179-19-5) — Spicy Heart Note Fragrance Ingredient
3,5-Dimethoxytoluene
CAS 4179-19-5
What Is 3,5-Dimethoxytoluene?
3,5-Dimethoxytoluene is a synthetic aromatic compound used in perfumery for its warm, spicy, and slightly sweet scent. It’s found in many modern fragrances as a subtle modifier. This ingredient matters because it adds complexity and longevity to fragrance compositions, often serving as a bridge between top and heart notes.
Safety Profile
GENERALLY SAFEWhat Does 3,5-Dimethoxytoluene Smell Like?
3,5-Dimethoxytoluene offers a warm, spicy aroma with subtle sweet undertones, reminiscent of clove or cinnamon. It evolves gracefully, maintaining a consistent presence without overpowering. The dry-down reveals a soft, woody character that blends seamlessly with other notes.
2D Molecular Structure
SMILES: COC1=CC(OC)=CC(C)=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
3,5-Dimethoxytoluene is a synthetic aromatic compound belonging to the methoxybenzene class. It is primarily produced through chemical synthesis, involving the methylation of toluene derivatives. Its structure features two methoxy groups at the 3 and 5 positions, contributing to its distinct aromatic profile.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds warmth and spice |
Classic Accords
Tip: Use sparingly to enhance warmth without overpowering the composition.
Alternatives & Comparisons
A natural alternative with similar spicy characteristics, often used in higher concentrations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply.
RIFM Assessment
RIFM safety assessment pending.
Sustainability
As a synthetic compound, 3,5-Dimethoxytoluene is produced through controlled chemical processes, minimizing environmental impact. Its consistent quality and availability make it a reliable choice for perfumers.
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Ingredient Data Sheet
CAS 4179-19-5Physical Properties
| Molecular Weight | 152.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.2🔬 PubChem |
| Boiling Point | 244 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0234 mmHg @ 25°C📊 OPERA |
| Flash Point | 101.7 °C🔬 EPA CompTox |
| Involatility Index | 0.002💻 Calculated |
| log Kp (skin permeability) | -2.066💻 Calculated |
| SMILES | CC1=CC(=CC(=C1)OC)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheraromatic💻 RDKit |
| “Very powerful, sweet-earthy and intensely nut-like odor, reminiscent of Hazelnuts (or ~–CH3 Phiherts). The author finds that the odor is better described as resembling that of “old Hazelnuts”, just shelled and then crushed. The title material is also used in flavor The same could be said about Hydro- compositions, and it is probably more famous quinone dimethylether, which is still, stub- for its ”📖 Arctander | |
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: DTXSID8063339
Physical Properties
| Molecular Weight | 152.193 g/mol🔬 EPA CompTox |
| Density | 1.039 g/cm^3🔬 EPA CTX |
| Boiling Point | 244 °C🔬 EPA CTX |
| Melting Point | 27.756 °C📊 OPERA |
| Flash Point | 101.8 °C🔬 EPA CTX |
| Refractive Index | 1.49 Dimensionless📊 OPERA |
| Molar Volume | 153.713 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.641 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.641 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.641 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.85 Log10 unitless📊 OPERA |
| Water Solubility | 0.011 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.063 mmHg📊 OPERA |
| Viscosity | 2.153 cP📊 OPERA |
| Surface Tension | 31.237 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.111 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 44.435 cm^3/mol📊 OPERA |
| Polarizability | 17.615 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.
