1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene (CAS 36306-86-2) — Woody Middle to base Note Fragrance Ingredient
1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene
CAS 36306-86-2
What Is 1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene?
1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene is a synthetic fragrance ingredient used in modern perfumery. It’s found in niche and designer fragrances aiming for unique woody-amber profiles. This molecule matters because it offers perfumers a novel way to create diffusive, long-lasting amber accords without relying on traditional materials that may have regulatory restrictions.
Safety Profile
GENERALLY SAFEWhat Does 1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene Smell Like?
This synthetic amber material unfolds with an initial burst of crisp ether-like freshness, reminiscent of opening a new electronics package. As it evolves, the scent reveals a sophisticated woody-amber heart with subtle vinyl nuances that add modernity. The dry-down is remarkably persistent, leaving a clean yet complex trail that combines aspects of polished wood and abstract amber. Unlike traditional ambers, it maintains an airy quality throughout its evolution.
2D Molecular Structure
SMILES: CCOC(=C)C1C(C)(C)CC(OCC)=CC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Ethoxy-4-(1-ethoxyvinyl)-3,3,5,5-tetramethylcyclohexene belongs to the cyclohexene derivative class, specifically designed for fragrance applications. The molecule features two ethoxy groups and a vinyl ether functionality attached to a tetramethylated cyclohexene core. Synthesis typically involves etherification of corresponding vinyl alcohols under acidic conditions. The tetramethyl substitution pattern provides steric hindrance that contributes to the material’s stability and odor persistence.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Amber modifier |
| Functional Fragrance | 0.5-1% | Up to 2% | Long-lasting effect |
Classic Accords
Tip: Use as an amber enhancer in woody compositions where you want to avoid traditional resinous notes.
Alternatives & Comparisons
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 published RIFM assessment available.
Sustainability
As a synthetic material, this compound offers consistent quality without natural sourcing concerns. Production requires standard petrochemical feedstocks. The ethoxy groups may raise some green chemistry considerations regarding ether production methods, but overall environmental impact appears moderate compared to traditional amber materials.
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Physicochemical Properties
DTXSID: DTXSID60865814
Physical Properties
| Molecular Weight | 252.398 g/mol🔬 EPA CompTox |
| Density | 0.893 g/cm^3📊 OPERA |
| Boiling Point | 291.869 °C📊 OPERA |
| Melting Point | 33.779 °C📊 OPERA |
| Flash Point | 99.686 °C📊 OPERA |
| Refractive Index | 1.469 Dimensionless📊 OPERA |
| Molar Volume | 275.768 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.038 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.038 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.038 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Surface Tension | 28.755 dyn/cm📊 OPERA |
| Thermal Conductivity | 120.893 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 76.78 cm^3/mol📊 OPERA |
| Polarizability | 30.438 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.
