3a,7-Methano-3aH-cyclopentacycloocten-3-ol, decahydro-1,1,7-trimethyl-, formate (CAS 58096-47-2) — Woody Middle to base Note Fragrance Ingredient
3a,7-Methano-3aH-cyclopentacycloocten-3-ol, decahydro-1,1,7-trimethyl-, formate
CAS 58096-47-2
What Is 3a,7-Methano-3aH-cyclopentacycloocten-3-ol, decahydro-1,1,7-trimethyl-, formate?
This synthetic fragrance ingredient is a complex cyclopentacyclooctenol derivative used in modern perfumery. It’s found in niche and designer fragrances where unique woody-amber profiles are desired. The molecule contributes to sophisticated accords, often enhancing depth and longevity in oriental and woody compositions without being immediately recognizable as a distinct note.
Safety Profile
USE WITH AWARENESSWhat Does 3a,7-Methano-3aH-cyclopentacycloocten-3-ol, decahydro-1,1,7-trimethyl-, formate Smell Like?
A sophisticated woody-amber molecule with subtle floral undertones. Opens with a clean, slightly camphoraceous edge that quickly evolves into a warm, velvety heart reminiscent of aged sandalwood and dry musk. The dry-down reveals exceptional tenacity, leaving a refined trail of polished wood and skin-like amber. Unlike simpler amber materials, this maintains structural clarity throughout evaporation without becoming cloying.
2D Molecular Structure
SMILES: CC1(C)CC(OC=O)C23CCCC(C)(CCC12)C3
Chemistry, Properties & Perfumer Guide
The Chemistry
This bicyclic tertiary alcohol formate ester belongs to the family of complex polycyclic fragrance molecules designed for stability and tenacity. The methano-bridged cyclopentacyclooctene core provides conformational rigidity that enhances odor persistence. Industrial synthesis typically involves Diels-Alder cycloaddition followed by hydrogenation and esterification. The specific stereochemistry at multiple chiral centers significantly impacts the odor profile, with the commercial material being a carefully controlled mixture of diastereomers.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Amber-woody base note |
| Home Care | 0.1-0.5% | Up to 1% | Long-lasting woody effect |
Classic Accords
Tip: Use as a bridge between traditional amber materials and modern woody-ambers to add depth without heaviness.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (as of Amendment 49).
RIFM Assessment
Not currently evaluated by RIFM – consider as new chemical entity.
Sustainability
As a fully synthetic material, production avoids natural resource depletion but requires petrochemical feedstocks. The multi-step synthesis suggests moderate energy requirements. No known ecological toxicity concerns at current usage levels, though biodegradability data is limited. Preferred over some natural amber materials from endangered sources.
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Physicochemical Properties
DTXSID: DTXSID10866674
Physical Properties
| Molecular Weight | 250.382 g/mol🔬 EPA CompTox |
| Density | 1.019 g/cm^3🔬 EPA CTX |
| Boiling Point | 316.183 °C📊 OPERA |
| Melting Point | -34.16 °C🔬 EPA CTX |
| Flash Point | 152.2 °C🔬 EPA CTX |
| Refractive Index | 1.508 Dimensionless📊 OPERA |
| Molar Volume | 241.846 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.601 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.601 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.601 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.51 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 36.994 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.961 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 72.067 cm^3/mol📊 OPERA |
| Polarizability | 28.57 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.
