Hexadecane (CAS 544-76-3) — Woody Base Note Fragrance Ingredient
Hexadecane
CAS 544-76-3
What Is Hexadecane?
Hexadecane is a synthetic hydrocarbon commonly used as a solvent and fixative in perfumery. It’s found in some industrial fragrances and functional products like detergents. While not a primary scent ingredient, it helps stabilize volatile fragrance components and extend their longevity on skin or fabrics.
Safety Profile
GENERALLY SAFEWhat Does Hexadecane Smell Like?
Hexadecane is nearly odorless to most noses, presenting only a faint waxy hydrocarbon character when pure. It serves primarily as a neutral carrier rather than an active scent component. In formulations, it provides subtle smoothing effects on sharper notes without contributing its own olfactory signature.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Hexadecane is a straight-chain alkane with 16 carbon atoms (C16H34). Produced through petroleum refining or Fischer-Tropsch synthesis, it’s part of the paraffin series. Its chemical inertness makes it valuable as a solvent and diluent. The molecule lacks functional groups, contributing to its stability and low reactivity in formulations.
Physical & Chemical Properties
| Boiling Point | 287 °C |
|---|---|
| Density | 0.773 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 1-5% | Up to 10% | Solvent and fixative |
| Industrial Applications | 5-15% | Up to 25% | Carrier fluid |
Classic Accords
Tip: Use as a neutral diluent for potent materials requiring gradual release.
Alternatives & Comparisons
Shorter hydrocarbon chain with slightly higher volatility, useful when faster evaporation is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA
RIFM Assessment
Considered safe for current use levels based on hydrocarbon class data.
Sustainability
As a petroleum-derived material, hexadecane raises typical hydrocarbon sustainability concerns. Synthetic production allows consistent quality control. Some manufacturers offer bio-based alternatives from renewable resources, though these currently represent a small fraction of market supply.
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Physicochemical Properties
DTXSID: DTXSID0027195
Physical Properties
| Molecular Weight | 226.448 g/mol🔬 EPA CompTox |
| Density | 0.772 g/cm^3🔬 EPA CTX |
| Boiling Point | 286.706 °C🔬 EPA CTX |
| Melting Point | 18.057 °C🔬 EPA CTX |
| Flash Point | 128.478 °C🔬 EPA CTX |
| Refractive Index | 1.434 Dimensionless📊 OPERA |
| Molar Volume | 292.644 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 8.409 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 8.409 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 8.409 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.51 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 1.544 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.002 mmHg🔬 EPA CTX |
| Viscosity | 2.911 cP📊 OPERA |
| Surface Tension | 26.448 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.328 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 0 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 0 count💻 Computed |
| Rotatable Bonds | 13 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 76.175 cm^3/mol📊 OPERA |
| Polarizability | 30.198 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.
