Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro derivative (CAS 68845-33-0) — Woody Heart to base Note Fragrance Ingredient
Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro derivative
CAS 68845-33-0
What Is Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro derivative?
This synthetic fragrance ingredient is a complex cyclohexane derivative used primarily in modern perfumery to add woody, ambery nuances. While not commonly recognized by name, it contributes to the depth and longevity of many contemporary fragrances. Its carefully engineered structure allows perfumers to create stable, long-lasting scent profiles that evolve beautifully on skin, making it valuable for fine fragrances where performance matters.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethyl)-, didehydro derivative Smell Like?
This synthetic molecule offers a sophisticated woody-amber character with subtle fruity undertones. Initially presenting a crisp, slightly citrusy top note, it quickly transitions into a warm heart reminiscent of aged cedarwood with a touch of dried fig. The dry-down reveals a smooth, velvety amber base that lingers close to skin. Its complexity bridges the gap between traditional woody materials and modern synthetic musks, creating a versatile backbone for contemporary compositions.
2D Molecular Structure
SMILES: CC(C)C1CC(C(C)=C)C(C)(C=C)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This cyclohexane derivative belongs to the family of synthetic woody-amber molecules, specifically engineered for perfumery applications. Its structure features multiple substituted vinyl and isopropyl groups that contribute to both volatility and substantivity. While not found in nature, it shares structural similarities with certain sesquiterpenes. Industrial synthesis typically involves catalytic cyclization of appropriate precursors under controlled conditions, followed by purification to achieve the desired olfactory profile.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Amber-woody base modifier |
| Personal Care | 0.5-1.5% | Up to 2% | Longevity enhancer |
Classic Accords
Tip: Use in trace amounts to enhance woody bases without overpowering floral heart notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Compliance with general provisions of IFRA Standards applies.
RIFM Assessment
Not currently evaluated by RIFM. Safety profile inferred from structural analogs.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion but requires energy-intensive production. Its high potency means lower quantities are needed compared to natural alternatives, reducing overall environmental impact. Future development may focus on greener synthesis routes to minimize carbon footprint while maintaining performance.
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Ingredient Data Sheet
CAS 68845-33-0Physical Properties
| Molecular Weight | 204.35 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.7🔬 PubChem |
| Boiling Point | 246 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1778 mmHg @ 25°C📊 OPERA |
| Flash Point | 98 °C🔬 EPA CompTox |
| Involatility Index | 0.0134💻 Calculated |
| log Kp (skin permeability) | 0.1💻 Calculated |
| SMILES | CC(C)C1CC(C(C=C1)(C)C=C)C(=C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | alkene💻 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: DTXSID4052423
Physical Properties
| Molecular Weight | 204.357 g/mol🔬 EPA CompTox |
| Density | 0.821 g/cm^3📊 OPERA |
| Boiling Point | 244.309 °C📊 OPERA |
| Melting Point | -14.165 °C📊 OPERA |
| Flash Point | 80.684 °C📊 OPERA |
| Refractive Index | 1.503 Dimensionless📊 OPERA |
| Molar Volume | 236.67 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.89 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.89 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.89 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.79 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0.006 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.15 mmHg📊 OPERA |
| Viscosity | 2.019 cP📊 OPERA |
| Surface Tension | 27.551 dyn/cm📊 OPERA |
| Thermal Conductivity | 122.58 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 69.909 cm^3/mol📊 OPERA |
| Polarizability | 27.714 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.
