.alpha.,.alpha.,4-Trimethylphenethyl alcohol (CAS 20834-59-7) — Floral Heart Note Fragrance Ingredient
.alpha.,.alpha.,4-Trimethylphenethyl alcohol
CAS 20834-59-7
What Is .alpha.,.alpha.,4-Trimethylphenethyl alcohol?
α,α,4-Trimethylphenethyl alcohol is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to floral and woody accords. This molecule matters because it helps create long-lasting, complex scent profiles while being more stable than some natural alternatives.
Safety Profile
USE WITH AWARENESSWhat Does .alpha.,.alpha.,4-Trimethylphenethyl alcohol Smell Like?
This synthetic alcohol presents a complex bouquet – initially crisp with a faint metallic edge reminiscent of crushed green stems, evolving into a rounded floral character akin to rose petals dipped in honey. The dry-down reveals a subtle woody undertone that lingers close to the skin, behaving like a whisper of sandalwood blended with dried herbs. Its tenacity is moderate, bridging between heart and base notes with a clean, slightly powdery finish.
2D Molecular Structure
SMILES: CC1=CC=C(CC(C)(C)O)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
α,α,4-Trimethylphenethyl alcohol belongs to the phenylpropanoid class of aromatic alcohols. While not found in nature, it shares structural similarities with naturally occurring phenethyl alcohols. Industrial synthesis typically involves Friedel-Crafts alkylation followed by reduction steps. The trimethyl substitution pattern increases molecular stability compared to simpler phenethyl alcohols.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Floral-woody modifier |
| Functional Fragrance | 0.5-1% | Up to 2% | Stability enhancer |
Classic Accords
Tip: Use as a bridge between floral top notes and woody base materials.
Alternatives & Comparisons
Simpler floral character without woody nuances. Preferred when a cleaner rose note is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, this ingredient avoids agricultural impacts but depends on petrochemical feedstocks. Production can be optimized for atom economy given its defined molecular structure. Future green chemistry approaches may improve its environmental profile.
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Ingredient Data Sheet
CAS 20834-59-7Physical Properties
| Molecular Weight | 164.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.5🔬 PubChem |
| Boiling Point | 231 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0174 mmHg @ 25°C📊 OPERA |
| Flash Point | 107.6 °C🔬 EPA CompTox |
| Involatility Index | 0.0015💻 Calculated |
| log Kp (skin permeability) | -1.927💻 Calculated |
| SMILES | CC1=CC=C(C=C1)CC(C)(C)O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralwoody• leffingwell |
| Functional Groups | alcoholaromatic💻 RDKit |
| “most leather-like odor (not phenolic, but 2-Methyi-2-hydroxy-i-phenylbutane. It is an excellent blenderjbackground / note for Honeysuckle.”📖 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: DTXSID1066659
Physical Properties
| Molecular Weight | 164.248 g/mol🔬 EPA CompTox |
| Density | 0.963 g/cm^3📊 OPERA |
| Boiling Point | 236.029 °C📊 OPERA |
| Melting Point | 30.71 °C📊 OPERA |
| Flash Point | 105.009 °C📊 OPERA |
| Refractive Index | 1.52 Dimensionless📊 OPERA |
| Molar Volume | 169.094 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.196 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.451 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.126 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.71 Log10 unitless📊 OPERA |
| Water Solubility | 0.007 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.016 mmHg📊 OPERA |
| Viscosity | 8.886 cP📊 OPERA |
| Surface Tension | 34.128 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.582 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 | 51.393 cm^3/mol📊 OPERA |
| Polarizability | 20.374 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.
