Docosane (CAS 629-97-0) — Citrus Base Note Fragrance Ingredient
Docosane
CAS 629-97-0
What Is Docosane?
Docosane is a synthetic hydrocarbon wax used in perfumery as a fixative and texture modifier. It’s found in some solid perfumes and candle formulations. While odorless itself, it helps slow fragrance evaporation and adds body to compositions.
Safety Profile
GENERALLY SAFEWhat Does Docosane Smell Like?
Docosane is odorless in pure form but serves as an important structural component in fragrance formulations. As a high molecular weight alkane, it provides a waxy, neutral base that extends the longevity of other fragrance materials without contributing its own scent profile. Its primary function is to modify texture and slow evaporation rates.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCCCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Docosane is a straight-chain hydrocarbon with 22 carbon atoms (C22H46), classified as an alkane. It’s typically produced through petroleum refining processes or Fischer-Tropsch synthesis. As a saturated hydrocarbon, it’s chemically inert and stable, making it useful as a carrier material in various applications including perfumery.
Physical & Chemical Properties
| Melting Point | 44-46 °C |
|---|---|
| Boiling Point | 369 °C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Solid Perfumes | 10-30% | Up to 50% | Provides structure and slows evaporation |
| Candles | 5-15% | Up to 20% | Modifies wax properties |
Classic Accords
Tip: Use to increase viscosity and extend longevity in solid fragrance applications.
Alternatives & Comparisons
Longer chain alkane providing higher melting point and greater structural integrity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply to docosane.
RIFM Assessment
Considered safe for use in fragrances by RIFM standards.
Sustainability
Docosane is typically derived from petroleum sources, though bio-based alternatives may be available through synthetic biology routes. As a hydrocarbon, it’s not biodegradable but poses minimal environmental risk due to its inert nature.
Explore Docosane
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Physicochemical Properties
DTXSID: DTXSID7047063
Physical Properties
| Molecular Weight | 310.61 g/mol🔬 EPA CompTox |
| Density | 0.796 g/cm^3🔬 EPA CTX |
| Boiling Point | 368.169 °C🔬 EPA CTX |
| Melting Point | 43.976 °C🔬 EPA CTX |
| Flash Point | 149.025 °C🔬 EPA CTX |
| Refractive Index | 1.444 Dimensionless📊 OPERA |
| Molar Volume | 391.684 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 10.558 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 10.558 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 10.558 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 9.94 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Viscosity | 5.588 cP📊 OPERA |
| Surface Tension | 27.996 dyn/cm📊 OPERA |
| Thermal Conductivity | 146.581 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 | 19 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 103.972 cm^3/mol📊 OPERA |
| Polarizability | 41.218 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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