(3-Methoxy-2-methylpropyl)benzene (CAS 120811-92-9) — Green Top to middle Note Fragrance Ingredient
(3-Methoxy-2-methylpropyl)benzene
CAS 120811-92-9
What Is (3-Methoxy-2-methylpropyl)benzene?
(3-Methoxy-2-methylpropyl)benzene is a synthetic aroma chemical used in modern perfumery to add fresh, green, and slightly woody nuances. You might encounter it in clean-smelling personal care products or contemporary fragrances aiming for a crisp, outdoorsy character. This ingredient matters because it helps create the illusion of dewy leaves and morning air in fragrances, bridging the gap between natural and synthetic accords. Its subtle complexity makes it valuable for adding depth to fresh compositions without overwhelming other notes.
Safety Profile
GENERALLY SAFEWhat Does (3-Methoxy-2-methylpropyl)benzene Smell Like?
This synthetic molecule opens with a crisp, green freshness reminiscent of crushed stems and wet leaves after rain. The initial burst evolves into a smooth, slightly sweet woody character with subtle spicy undertones. As it dries down, it reveals a clean, almost ozonic quality that lingers like morning mist in a forest. The overall effect is fresh yet sophisticated—like expensive gardening shears cutting through aromatic herbs. It provides excellent lift to top notes while adding unusual depth for a fresh material.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the green facets of magnolia, creating the illusion of leaves alongside the floral notes. Provides crispness that prevents the composition from becoming too sweet.
Likely used in modern reformulations to enhance the verdant opening and support the violet leaf note. Contributes to the fragrance’s famous ‘just-showered’ freshness.
2D Molecular Structure
SMILES: COCC(C)CC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
(3-Methoxy-2-methylpropyl)benzene belongs to the class of aromatic ethers, characterized by a benzene ring attached to a methoxy-substituted propyl group. While not found in nature, its structure bears similarity to naturally occurring phenylpropanoids. Industrial synthesis typically involves Friedel-Crafts alkylation followed by etherification. The molecule’s compact structure contributes to moderate volatility, making it useful as a top-to-middle note. The methoxy group enhances water solubility compared to purely hydrocarbon analogs.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Estimated 210-230°C |
| Density | Approx. 0.95-1.05 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fresh green modifier |
| Functional Fragrances | 0.5-2% | Up to 3% | Clean, outdoor effects |
Classic Accords
Tip: Use with ionones to create innovative violet leaf effects without the harshness of traditional materials.
Alternatives & Comparisons
Offers similar green character with more pronounced cucumber-like aspects. Better for watery compositions.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under IFRA standards. Monitoring ongoing due to structural similarity to restricted compounds.
RIFM Assessment
Under evaluation as a newer material. Preliminary data suggests low sensitization potential.
Sustainability
As a fully synthetic material, production avoids agricultural land use but depends on petrochemical feedstocks. Manufacturing processes typically have lower environmental impact than natural extraction methods. Being used at low concentrations reduces overall footprint in formulations.
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Physicochemical Properties
DTXSID: DTXSID0051318
Physical Properties
| Molecular Weight | 164.248 g/mol🔬 EPA CompTox |
| Density | 0.927 g/cm^3📊 OPERA |
| Boiling Point | 222.228 °C📊 OPERA |
| Melting Point | -0.483 °C📊 OPERA |
| Flash Point | 88.994 °C📊 OPERA |
| Refractive Index | 1.488 Dimensionless📊 OPERA |
| Molar Volume | 178.51 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.897 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.897 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.897 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.27 Log10 unitless📊 OPERA |
| Water Solubility | 0.005 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.211 mmHg📊 OPERA |
| Viscosity | 2.654 cP📊 OPERA |
| Surface Tension | 31.714 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.142 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 51.405 cm^3/mol📊 OPERA |
| Polarizability | 20.378 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.
