Ethyl (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate (CAS 80657-64-3) — Woody Middle to base Note Fragrance Ingredient
Ethyl (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate
CAS 80657-64-3
What Is Ethyl (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate?
Ethyl (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate is a synthetic fragrance compound used in perfumery. It contributes to complex woody-amber accords in modern fragrances. This ingredient matters because it helps create long-lasting, sophisticated scent profiles without relying on natural materials that may have sustainability concerns.
Safety Profile
GENERALLY SAFEWhat Does Ethyl (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate Smell Like?
This synthetic molecule delivers a complex woody-amber character with subtle fruity undertones. Initially presents a crisp, slightly camphoraceous top that evolves into a warm, resinous heart. The dry-down reveals a smooth, slightly musky base reminiscent of aged woods. Its odor profile bridges the gap between traditional amber materials and modern woody synthetics, offering excellent diffusion and tenacity.
2D Molecular Structure
SMILES: CCOC(=O)[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]2C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This ester belongs to the bicyclic terpenoid class, structurally related to camphor derivatives. Synthesized through Diels-Alder reactions followed by esterification, it features a rigid molecular framework that contributes to its stability and odor persistence. The stereochemistry (3a.alpha.,4.alpha.,7.alpha.,7a.alpha.) creates a specific three-dimensional shape that interacts uniquely with olfactory receptors.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Amber-woody accord builder |
| Functional Fragrance | 0.5-1.5% | Up to 2% | Long-lasting base note |
Classic Accords
Tip: Use in small quantities to add depth and warmth to woody-amber compositions.
Alternatives & Comparisons
More diffusive amber alternative with similar tenacity but different odor profile.
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
Not currently evaluated by RIFM.
Sustainability
As a synthetic material, this compound avoids the sustainability issues associated with harvesting natural amber materials. Its production can be precisely controlled to minimize waste and environmental impact. However, like all synthetic fragrance ingredients, its lifecycle analysis depends on the specific manufacturing processes employed.
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Physicochemical Properties
DTXSID: DTXSID4052552
Physical Properties
| Molecular Weight | 208.301 g/mol🔬 EPA CompTox |
| Density | 1.04 g/cm^3🔬 EPA CTX |
| Boiling Point | 258.3 °C🔬 EPA CTX |
| Melting Point | 72.611 °C📊 OPERA |
| Flash Point | 109 °C🔬 EPA CTX |
| 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 | 0.011 mmHg🔬 EPA CTX |
| 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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