Tetradecanoic acid, octadecyl ester (CAS 3234-81-9) — Woody Base Note Fragrance Ingredient
Tetradecanoic acid, octadecyl ester
CAS 3234-81-9
What Is Tetradecanoic acid, octadecyl ester?
Tetradecanoic acid, octadecyl ester is a synthetic fragrance ingredient primarily used in industrial applications and some niche perfumery. It’s encountered in specialty cosmetic formulations and functional fragrance products. This ester serves as a subtle fixative and textural enhancer, helping to prolong scent longevity and modify the tactile properties of fragrance formulations.
Safety Profile
GENERALLY SAFEWhat Does Tetradecanoic acid, octadecyl ester Smell Like?
This ester presents a faint waxy character with subtle fatty undertones, reminiscent of clean candle wax or cosmetic bases. Its odor profile is intentionally muted, serving more as a structural component than a primary scent. The molecule contributes a smooth, slightly oily texture to fragrance blends without introducing dominant olfactory characteristics.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Tetradecanoic acid, octadecyl ester is a synthetic ester formed from myristic acid and stearyl alcohol. As a long-chain ester, it exhibits typical ester functionality with hydrophobic character. The molecule’s primary role in fragrance is as a textural modifier rather than an active scent component. Its synthesis typically involves acid-catalyzed esterification under controlled conditions.
Physical & Chemical Properties
| Appearance | Waxy solid |
|---|---|
| Melting Point | Approx. 45-55°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 1-3% | Up to 5% | Texture modifier |
| Cosmetic Bases | 0.5-2% | Up to 3% | Skin-feel enhancer |
Classic Accords
Tip: Use as a subtle fixative in wax-based fragrance formulations.
Alternatives & Comparisons
Similar textural properties with slightly different melting characteristics.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA standards.
RIFM Assessment
No specific RIFM assessment required for this material.
Sustainability
As a synthetic material, this ester is produced through controlled chemical processes with minimal environmental impact. Its production doesn’t rely on natural resources, making it a sustainable choice for functional applications where natural alternatives might be scarce or environmentally taxing to produce.
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Ingredient Data Sheet
CAS 3234-81-9Physical Properties
| Molecular Weight | 480.8 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 15.2🔬 PubChem |
| Boiling Point | 480 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 269.8 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 5.159💻 Calculated |
| SMILES | CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 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: DTXSID0062921
Physical Properties
| Molecular Weight | 480.862 g/mol🔬 EPA CompTox |
| Density | 0.818 g/cm^3📊 OPERA |
| Boiling Point | 493.689 °C📊 OPERA |
| Melting Point | 46.679 °C📊 OPERA |
| Flash Point | 259.727 °C📊 OPERA |
| Refractive Index | 1.455 Dimensionless📊 OPERA |
| Molar Volume | 560.233 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 11.408 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 11.408 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 11.408 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.68 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 22.032 cP📊 OPERA |
| Surface Tension | 30.926 dyn/cm📊 OPERA |
| Thermal Conductivity | 153.067 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 29 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 152.075 cm^3/mol📊 OPERA |
| Polarizability | 60.287 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.
