4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester (CAS 129520-41-8) — Woody Base Note Fragrance Ingredient
4,_7-_Methano-_3aH-_indene-_3a-_carboxylic acid, octahydro-_, ethyl ester
CAS 129520-41-8
What Is 4,_7-_Methano-_3aH-_indene-_3a-_carboxylic acid, octahydro-_, ethyl ester?
This synthetic molecule is a specialized fragrance ingredient used in high-end perfumery. It is found in niche fragrances where unique woody-amber notes are desired. The ingredient matters because it offers perfumers a novel way to create depth and complexity without relying on traditional materials.
Safety Profile
USE WITH AWARENESSWhat Does 4,_7-_Methano-_3aH-_indene-_3a-_carboxylic acid, octahydro-_, ethyl ester Smell Like?
A complex synthetic molecule with a nuanced olfactory profile. It opens with a sharp, almost metallic edge that quickly mellows into a warm, woody-amber heart. The dry-down reveals a subtle animalic undertone, reminiscent of aged leather or vintage musk. The evolution is slow and deliberate, making it ideal for long-lasting fragrances.
2D Molecular Structure
SMILES: [H]C12CCC([H])(C1)C1(CCCC21)C(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
This ester is a synthetic molecule designed for its unique olfactory properties. It belongs to the class of bicyclic compounds, which often exhibit complex scent profiles. The molecule is typically synthesized through multi-step organic reactions, including esterification and hydrogenation. Its structure allows for excellent stability in various formulations.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used for depth and longevity |
Classic Accords
Tip: Use sparingly to avoid overwhelming other notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
No RIFM safety assessment available.
Sustainability
As a synthetic molecule, its environmental impact depends on production methods. Sustainable synthesis routes are being explored to minimize waste and energy use.
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Physicochemical Properties
DTXSID: DTXSID70861029
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.
