Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester (CAS 67845-93-6) — Woody Base Note Fragrance Ingredient
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester
CAS 67845-93-6
What Is Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester?
This synthetic compound is a specialized fragrance ingredient primarily used in industrial applications and some niche perfumery. Consumers might encounter it in long-lasting functional fragrances like laundry detergents or air fresheners. While not a common household name, it plays a role in stabilizing scent profiles and extending fragrance longevity in products where endurance matters more than top notes.
Safety Profile
USE WITH AWARENESSWhat Does Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, hexadecyl ester Smell Like?
This synthetic antioxidant ester presents a subtle, waxy odor profile with faint phenolic undertones. Its scent is more functional than aromatic – imagine the distant memory of paraffin candles blended with the dry warmth of aged paper. The molecule lacks dramatic top notes but contributes a stabilizing background character that helps anchor volatile components without asserting its own identity.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
A sterically hindered phenolic ester synthesized through esterification of 3,5-di-tert-butyl-4-hydroxybenzoic acid with hexadecanol. The bulky tert-butyl groups provide oxidative stability while the long alkyl chain ensures lipid solubility. Primarily functions as an antioxidant in fragrance systems rather than an olfactive contributor. Industrial synthesis typically involves acid-catalyzed Fischer esterification under controlled conditions.
Physical & Chemical Properties
| Appearance | White crystalline solid |
|---|---|
| Melting Point | ~50-60°C (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Antioxidant/stabilizer |
| Industrial Applications | 1-3% | Up to 10% | Polymer stabilization |
Classic Accords
Tip: Use as a system stabilizer rather than an olfactive component – works best when invisible to the nose.
Alternatives & Comparisons
Smaller phenolic antioxidant with similar stabilizing properties but higher volatility.
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 RIFM assessment currently available for this specific ester.
Sustainability
As a synthetic specialty chemical, this compound’s environmental impact depends on manufacturing processes. While not biodegradable, its high efficacy means low usage levels. Some concerns exist around phenolic compounds in wastewater systems, though this particular ester’s low water solubility reduces aquatic toxicity risks compared to smaller phenols.
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Physicochemical Properties
DTXSID: DTXSID0052382
Physical Properties
| Molecular Weight | 474.77 g/mol🔬 EPA CompTox |
| Density | 1.03 g/cm^3🔬 EPA CTX |
| Boiling Point | 334.9 °C🔬 EPA CTX |
| Melting Point | 60.8 °C🔬 EPA CTX |
| Flash Point | 205.423 °C📊 OPERA |
| Refractive Index | 1.489 Dimensionless📊 OPERA |
| Molar Volume | 506.732 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 10.998 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 10.838 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 10.989 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.24 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Surface Tension | 33.597 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.055 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 46.53 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 16 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 146.175 cm^3/mol📊 OPERA |
| Polarizability | 57.948 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.
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