3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone (CAS 36306-87-3) — Woody Middle Note Fragrance Ingredient
3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone
CAS 36306-87-3
What Is 3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone?
3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone is a synthetic fragrance ingredient used in modern perfumery. It’s found in some niche and designer fragrances, often contributing woody-amber nuances. This molecule matters because it represents how modern chemistry expands perfumers’ palettes with novel scent profiles unavailable in nature.
Safety Profile
USE WITH AWARENESSWhat Does 3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone Smell Like?
This synthetic molecule offers a complex woody-ambergris character with subtle fruity undertones. Initially presents with a crisp, almost metallic top note that evolves into a warm, slightly sweet woody heart. The dry-down reveals an elegant ambery depth with faint echoes of dried fruits. Its behavior resembles a more refined version of traditional woody-ambers, with better diffusion and less harshness.
2D Molecular Structure
SMILES: CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
3,3,5,5-Tetramethyl-4-ethoxyvinylcyclohexanone belongs to the cyclohexanone class of fragrance compounds. Its synthesis typically involves alkylation and condensation reactions starting from simpler cyclohexanone derivatives. The ethoxyvinyl group contributes to its unique olfactory properties while the tetramethyl substitution pattern enhances stability. This chiral molecule may exist as different stereoisomers with varying scent profiles.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Not available |
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as woody-amber modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For subtle woody notes |
Classic Accords
Tip: Use as a bridge between citrus top notes and woody base materials.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with minimal environmental impact compared to some natural alternatives. Its synthetic origin avoids issues of overharvesting or inconsistent natural supply. The manufacturing process can be optimized for energy efficiency and waste reduction.
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Physicochemical Properties
DTXSID: DTXSID6052039
Physical Properties
| Molecular Weight | 224.344 g/mol🔬 EPA CompTox |
| Density | 0.945 g/cm^3🔬 EPA CTX |
| Boiling Point | 272 °C🔬 EPA CTX |
| Melting Point | 18.165 °C📊 OPERA |
| Flash Point | 120 °C🔬 EPA CTX |
| Refractive Index | 1.446 Dimensionless📊 OPERA |
| Molar Volume | 248.181 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.3 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.044 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.044 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.005 mmHg🔬 EPA CTX |
| Viscosity | 5.423 cP📊 OPERA |
| Surface Tension | 27.957 dyn/cm📊 OPERA |
| Thermal Conductivity | 121.072 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 66.198 cm^3/mol📊 OPERA |
| Polarizability | 26.243 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.
