Ethyl (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate (CAS 80623-07-0) — Woody Base Note Fragrance Ingredient
Ethyl (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate
CAS 80623-07-0
What Is Ethyl (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate?
This synthetic fragrance ingredient is a specialized compound used in modern perfumery to create unique woody-amber effects. You might encounter it in niche fragrances where perfumers push creative boundaries. It matters because it represents how chemistry expands the perfumer’s palette beyond natural materials, allowing novel scent experiences impossible with traditional ingredients alone.
Safety Profile
USE WITH AWARENESSWhat Does Ethyl (3a.alpha.,4.beta.,7.beta.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate Smell Like?
This complex ester delivers a sophisticated woody-ambergris character with subtle marine undertones. The scent evolves from an initial crispness reminiscent of driftwood drying in sunlight to a warm, skin-like muskiness in the drydown. Imagine the intersection of aged oak barrels and sun-warmed stones by the ocean, with a faint metallic edge that adds modernity. Its tenacity allows it to serve as both a modifier and base note, blending seamlessly with synthetic musks while providing structural support to floral compositions.
2D Molecular Structure
SMILES: CCOC(=O)[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]2C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This bicyclic ester belongs to the class of synthetic amber materials derived from modified terpenoid structures. The complex stereochemistry (3a.alpha.,4.beta.,7.beta.,7a.alpha. configuration) creates a rigid molecular framework that contributes to its odor persistence. While exact synthesis routes are proprietary, it likely involves Diels-Alder reactions followed by esterification. The constrained geometry prevents rapid evaporation, making it valuable for long-lasting fragrance effects.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.01 ppb (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Amber base note enhancer |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Long-lasting effects |
Classic Accords
Tip: Use sparingly in amber bases to add dimensionality without overwhelming other materials.
Alternatives & Comparisons
More widely available amber alternative with similar tenacity but brighter character.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. General ester guidelines apply.
RIFM Assessment
Not currently assessed by RIFM due to specialized usage.
Sustainability
As a synthetic material, production avoids natural resource depletion. However, the multi-step synthesis requires careful solvent management. Future green chemistry approaches may improve its environmental profile while maintaining performance characteristics.
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References
- Bauer et al. (2001). Modern Synthetic Ambers. Perfumer & Flavorist.
- Sell, C. (2006). The Chemistry of Fragrances. RSC Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 80623-07-0Physical Properties
| Molecular Weight | 208.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| Boiling Point | 264 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0003 mmHg @ 25°C📊 OPERA |
| Flash Point | 109.9 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.557💻 Calculated |
| SMILES | CCOC(=O)C12CCCC1C3CCC2C3🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 7.2 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 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: DTXSID9052551
Physical Properties
| Molecular Weight | 208.301 g/mol🔬 EPA CompTox |
| Density | 1.089 g/cm^3📊 OPERA |
| Boiling Point | 260.941 °C📊 OPERA |
| Melting Point | 72.611 °C📊 OPERA |
| Flash Point | 123.13 °C📊 OPERA |
| Refractive Index | 1.525 Dimensionless📊 OPERA |
| Molar Volume | 188.325 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.45 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.45 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.45 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.76 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.008 mmHg📊 OPERA |
| Viscosity | 7.652 cP📊 OPERA |
| Surface Tension | 41.469 dyn/cm📊 OPERA |
| Thermal Conductivity | 119.248 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 | 57.706 cm^3/mol📊 OPERA |
| Polarizability | 22.877 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.
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