Phenol, 2,6-bis(1,1-dimethylethyl)- (CAS 128-39-2) — Woody Base Note Fragrance Ingredient
Phenol, 2,6-bis(1,1-dimethylethyl)-
CAS 128-39-2
What Is Phenol, 2,6-bis(1,1-dimethylethyl)-?
This synthetic compound is a specialized fragrance ingredient primarily used in industrial applications and some niche perfumery. Consumers might encounter it in certain woody or phenolic fragrance compositions. While not common in mainstream perfumes, it serves as a subtle modifier that can enhance stability and longevity in specific scent profiles.
Safety Profile
USE WITH AWARENESSWhat Does Phenol, 2,6-bis(1,1-dimethylethyl)- Smell Like?
Phenol, 2,6-bis(1,1-dimethylethyl)- presents a dry, woody character with phenolic undertones. The scent evolves from an initial sharp medicinal quality to a more subdued, earthy base. Its odor profile is reminiscent of aged wood with a faint smokiness, making it useful for adding depth and complexity to woody accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
This ingredient is not commonly used in commercial fragrances due to its specialized nature and potential safety concerns.
2D Molecular Structure
SMILES: CC(C)(C)C1=CC=CC(=C1O)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the class of hindered phenols, characterized by bulky tert-butyl groups adjacent to the hydroxyl group. It is synthesized through alkylation reactions of phenol with isobutylene. The steric hindrance from the tert-butyl groups affects its reactivity and odor properties.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrance | 0.1-1% | Up to 2% | Used as stabilizer and modifier |
Classic Accords
Tip: Use sparingly in woody compositions to add phenolic depth without overwhelming other notes.
Alternatives & Comparisons
A more commonly used hindered phenol with similar stabilizing properties but different odor characteristics.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
GHS Classification
RIFM Assessment
Limited safety assessment data available from RIFM.
Sustainability
As a synthetic compound, this ingredient’s environmental impact depends on manufacturing processes. Its persistence and biodegradability characteristics are not well documented.
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Physicochemical Properties
DTXSID: DTXSID6027052
Physical Properties
| Molecular Weight | 206.329 g/mol🔬 EPA CompTox |
| Density | 0.913 g/cm^3🔬 EPA CTX |
| Boiling Point | 253.205 °C🔬 EPA CTX |
| Melting Point | 37.374 °C🔬 EPA CTX |
| Flash Point | 116.12 °C🔬 EPA CTX |
| Refractive Index | 1.499 Dimensionless📊 OPERA |
| Molar Volume | 221.239 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.836 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.807 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.807 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.67 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.007 mmHg🔬 EPA CTX |
| Surface Tension | 30.137 dyn/cm📊 OPERA |
| Thermal Conductivity | 114.775 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 | 64.909 cm^3/mol📊 OPERA |
| Polarizability | 25.732 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.
