3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate (CAS 68039-39-4) — Woody Middle to base Note Fragrance Ingredient
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate
CAS 68039-39-4
What Is 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate?
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate is a synthetic fragrance ingredient used in perfumery. It is not commonly encountered in everyday products but may appear in niche or artisanal fragrances. This compound is valued by perfumers for its unique woody and ambery characteristics, which can add depth and complexity to fragrance compositions.
Safety Profile
USE WITH AWARENESSWhat Does 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate Smell Like?
This synthetic molecule offers a complex olfactory profile, blending woody, ambery, and slightly sweet nuances. It evolves from a crisp, slightly green top note to a heart of warm, resinous tones, settling into a dry-down that is rich and slightly musky. The overall impression is one of sophistication and depth, making it a valuable tool for creating modern, avant-garde fragrances.
2D Molecular Structure
SMILES: CC(C)C(=O)OC1CC2CC1C1CC=CC21
Chemistry, Properties & Perfumer Guide
The Chemistry
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate is a synthetic ester derived from isobutyric acid and a hexahydromethanoindenol core. Its structure imparts unique stability and volatility characteristics, making it suitable for use in various fragrance applications. The compound is typically synthesized through esterification reactions, and its precise molecular configuration contributes to its distinctive odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor | Woody, ambery, slightly sweet |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds depth and complexity |
| Functional Fragrance | 0.5-2% | Up to 5% | Used sparingly for background notes |
Classic Accords
Tip: Use in small amounts to enhance woody and ambery accords without overpowering the composition.
Alternatives & Comparisons
Offers a similar woody, ambery profile but with more pronounced leathery nuances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply.
RIFM Assessment
Limited safety assessment data available; use with caution until further studies are conducted.
Sustainability
As a synthetic ingredient, 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate is produced through controlled chemical processes, reducing the environmental impact associated with natural resource extraction. However, the sustainability of its production depends on the sourcing of raw materials and the energy efficiency of the manufacturing process.
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References
- PubChem Compound Summary for 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl isobutyrate PubChem
- IFRA Standards Library IFRA
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0052386
Physical Properties
| Molecular Weight | 220.312 g/mol🔬 EPA CompTox |
| Density | 1.084 g/cm^3📊 OPERA |
| Boiling Point | 279.925 °C📊 OPERA |
| Melting Point | 86.536 °C📊 OPERA |
| Flash Point | 123.854 °C📊 OPERA |
| Refractive Index | 1.525 Dimensionless📊 OPERA |
| Molar Volume | 203.618 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.674 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.674 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.674 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 | 11.388 cP📊 OPERA |
| Surface Tension | 35.271 dyn/cm📊 OPERA |
| Thermal Conductivity | 112.106 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.
