Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel- (CAS 33880-83-0) — Woody Top to middle Note Fragrance Ingredient
Cyclohexane, 1-_ethenyl-_1-_methyl-_2,_4-_bis(1-_methylethenyl)_-_, (1R,_2R,_4S)_-_rel-
CAS 33880-83-0
What Is Cyclohexane, 1-_ethenyl-_1-_methyl-_2,_4-_bis(1-_methylethenyl)_-_, (1R,_2R,_4S)_-_rel-?
This synthetic molecule is a specialized fragrance ingredient primarily used by professional perfumers. It’s not commonly encountered in everyday products but may appear in niche or avant-garde fragrances. The compound’s complex structure allows perfumers to create unique olfactory effects that can’t be achieved with natural materials alone.
Safety Profile
USE WITH AWARENESSWhat Does Cyclohexane, 1-_ethenyl-_1-_methyl-_2,_4-_bis(1-_methylethenyl)_-_, (1R,_2R,_4S)_-_rel- Smell Like?
This synthetic terpene derivative presents a complex woody-green character with subtle citrus undertones. The initial impression is sharp and slightly camphoraceous, evolving into a cleaner, more refined woody heart. The dry-down reveals faint floral nuances reminiscent of violet leaf, though more abstract and modern. The overall effect is crisp and diffusive, with excellent lift that makes it particularly useful for creating airy top notes in contemporary compositions.
2D Molecular Structure
SMILES: CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
Chemistry, Properties & Perfumer Guide
The Chemistry
This chiral cyclohexane derivative belongs to the terpenoid family, featuring multiple unsaturated side chains that contribute to its volatility and odor characteristics. The specific stereochemistry (1R,2R,4S) influences both its odor profile and stability. Synthesized through catalytic isomerization of simpler terpenes, this molecule represents a modern approach to creating novel fragrance materials that bridge natural and synthetic olfactory spaces.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used for modern woody accents |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For clean, green notes |
Classic Accords
Tip: Use as a bridge between citrus top notes and woody base materials.
Alternatives & Comparisons
A more widely available woody-amber material with similar diffusion properties but less green character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, this compound offers consistent quality without natural resource depletion. However, its production requires petrochemical feedstocks and energy-intensive processes. The chiral synthesis may involve additional purification steps compared to simpler fragrance materials.
Explore Cyclohexane, 1-_ethenyl-_1-_methyl-_2,_4-_bis(1-_methylethenyl)_-_, (1R,_2R,_4S)_-_rel-
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Physicochemical Properties
DTXSID: DTXSID40865690
Physical Properties
| Molecular Weight | 204.357 g/mol🔬 EPA CompTox |
| Density | 0.818 g/cm^3📊 OPERA |
| Boiling Point | 236.544 °C📊 OPERA |
| Melting Point | -16.407 °C📊 OPERA |
| Flash Point | 81.019 °C📊 OPERA |
| Refractive Index | 1.501 Dimensionless📊 OPERA |
| Molar Volume | 236.798 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.685 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.685 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.685 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.09 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0.011 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.145 mmHg📊 OPERA |
| Viscosity | 3.057 cP📊 OPERA |
| Surface Tension | 28.562 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.811 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 | 69.817 cm^3/mol📊 OPERA |
| Polarizability | 27.678 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.
