Phenol, 2-(1,1-dimethylethyl)- (CAS 88-18-6) — Woody Base Note Fragrance Ingredient
Phenol, 2-(1,1-dimethylethyl)-
CAS 88-18-6
What Is Phenol, 2-(1,1-dimethylethyl)-?
Phenol, 2-(1,1-dimethylethyl)- is a synthetic fragrance ingredient with a distinctive phenolic character. It is primarily used in industrial and specialty fragrance applications. This compound contributes unique smoky, medicinal, and leathery notes to fragrances, often found in niche perfumery where bold, unconventional scents are desired.
Safety Profile
USE WITH AWARENESSWhat Does Phenol, 2-(1,1-dimethylethyl)- Smell Like?
Phenol, 2-(1,1-dimethylethyl)- delivers a sharp, phenolic aroma with pronounced smoky and medicinal undertones. Its initial impact is intense and slightly acrid, reminiscent of antiseptic or tar. As it settles, the scent evolves into a leathery, slightly woody character with a dry, resinous finish. The dry-down retains a lingering medicinal quality, making it a powerful tool for creating bold, unconventional fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used for its sharp, leathery phenolic character, adding a rebellious edge to this classic leather chypre.
Contributes a smoky, medicinal depth to the rich oriental composition.
2D Molecular Structure
SMILES: CC(C)(C)C1=C(O)C=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Phenol, 2-(1,1-dimethylethyl)- is a synthetic phenolic compound. It belongs to the class of alkylphenols, characterized by a phenol ring substituted with a tert-butyl group. This structure imparts its distinctive phenolic and smoky odor profile. It is typically synthesized through alkylation of phenol with isobutene, resulting in a high-purity product used in fragrance applications.
Physical & Chemical Properties
| Boiling Point | Not specified |
|---|---|
| Density | Not specified |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used for smoky, leathery accents |
| Industrial Fragrance | 0.5-2% | Up to 5% | For bold, phenolic character |
Classic Accords
Tip: Use sparingly to avoid overpowering other notes; excellent for adding smoky depth.
Alternatives & Comparisons
Offers similar smoky phenolic notes but with a softer, slightly sweet character.
Provides a more medicinal phenolic note, useful for antiseptic or tar-like effects.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions, but use is advised with caution due to potential skin irritation.
GHS Classification
RIFM Assessment
RIFM assessment pending; recommended for limited use based on preliminary data.
Sustainability
As a synthetic compound, phenol, 2-(1,1-dimethylethyl)- is produced through controlled chemical processes, minimizing environmental impact. Its production does not rely on natural resources, making it a sustainable choice for specific fragrance applications.
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References
- PubChem Compound Summary for Phenol, 2-(1,1-dimethylethyl)- PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 88-18-6Physical Properties
| Molecular Weight | 150.22 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.3🔬 PubChem |
| Boiling Point | 223 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0002 mmHg @ 25°C📊 OPERA |
| Flash Point | 110 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.273💻 Calculated |
| SMILES | CC(C)(C)C1=CC=CC=C1O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | balsamicwoody• leffingwell |
| Functional Groups | phenolaromatic💻 RDKit |
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: DTXSID2026525
Physical Properties
| Molecular Weight | 150.221 g/mol🔬 EPA CompTox |
| Density | 0.977 g/cm^3🔬 EPA CTX |
| Boiling Point | 223.4 °C🔬 EPA CTX |
| Melting Point | -6.891 °C🔬 EPA CTX |
| Flash Point | 103.443 °C🔬 EPA CTX |
| Refractive Index | 1.514 Dimensionless📊 OPERA |
| Molar Volume | 154.551 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.308 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.333 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.333 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.5 Log10 unitless📊 OPERA |
| Water Solubility | 0.005 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.042 mmHg🔬 EPA CTX |
| Viscosity | 5.898 cP📊 OPERA |
| Surface Tension | 32.608 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.626 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 | 46.522 cm^3/mol📊 OPERA |
| Polarizability | 18.443 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.
