3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate (CAS 67634-20-2) — Woody Middle Note Fragrance Ingredient
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate
CAS 67634-20-2
What Is 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate?
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to complex woody and amber accords. This molecule helps create depth and longevity in modern fragrances, often blending seamlessly with other notes to enhance overall scent profiles.
Safety Profile
GENERALLY SAFEWhat Does 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate Smell Like?
This synthetic molecule offers a rich, woody character with subtle amber undertones. Initially, it presents a crisp, slightly camphoraceous top note that evolves into a warm, resinous heart. The dry-down reveals a smooth, balsamic quality reminiscent of aged woods and polished leather. Its complexity makes it ideal for adding depth to masculine fragrances and oriental accords.
2D Molecular Structure
SMILES: CC(C)C(=O)OC1CC2CC1C1C=CCC21
Chemistry, Properties & Perfumer Guide
The Chemistry
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl isobutyrate is a synthetic ester derived from camphor-like structures. Its bicyclic framework provides stability and volatility control. The isobutyrate ester group enhances its diffusion and tenacity. This molecule is typically synthesized through esterification of the corresponding alcohol with isobutyric acid under controlled conditions.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds woody depth |
| Home Fragrance | 0.5-3% | Up to 5% | Enhances amber accords |
Classic Accords
Tip: Use in small doses to add woody complexity without overpowering other notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply.
RIFM Assessment
Safety assessment pending.
Sustainability
As a synthetic ingredient, this molecule is produced through controlled chemical processes with minimal environmental impact. Its production avoids natural resource depletion, making it a sustainable choice for modern perfumery.
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Physicochemical Properties
DTXSID: DTXSID2052360
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 1.084 g/cm^3📊 OPERA |
| Boiling Point | 279.785 °C📊 OPERA |
| Melting Point | 86.693 °C📊 OPERA |
| Flash Point | 123.857 °C📊 OPERA |
| Refractive Index | 1.525 Dimensionless📊 OPERA |
| Molar Volume | 203.618 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.645 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.645 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.645 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.91 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg📊 OPERA |
| Viscosity | 11.58 cP📊 OPERA |
| Surface Tension | 35.271 dyn/cm📊 OPERA |
| Thermal Conductivity | 112.12 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 | 62.373 cm^3/mol📊 OPERA |
| Polarizability | 24.727 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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