Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester (CAS 113889-23-9) — Woody Middle to base Note Fragrance Ingredient
Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
CAS 113889-23-9
What Is Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester?
This synthetic fragrance ingredient is rarely encountered directly by consumers, but may appear in specialty perfumes and industrial fragrances. It belongs to a class of complex esters that contribute unique aromatic effects. While not a mainstream ingredient, it offers perfumers a tool for creating sophisticated woody-balsamic nuances in niche compositions where unconventional materials are valued for their distinctive character.
Safety Profile
USE WITH AWARENESSWhat Does Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester Smell Like?
This complex ester delivers a multifaceted aroma profile that evolves from initial sharp, almost camphoraceous top notes to reveal a heart of dense woody-amber character with subtle balsamic undertones. The dry-down exhibits remarkable tenacity, leaving a trail of sophisticated warmth reminiscent of aged cedar chests and rare resins. Its unusual molecular structure creates an olfactory paradox – simultaneously clean yet animalic, modern yet reminiscent of antique furniture polishes.
2D Molecular Structure
SMILES: CCCC(=O)OC1C=CC2C1C3CCC2C3
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic ester belongs to the bicyclic terpenoid class, featuring a complex fused ring system with an ester functional group. The molecular architecture combines elements of both norborneol and indane frameworks, creating unique steric constraints that influence its odor properties. Industrial synthesis typically involves esterification of the corresponding alcohol with butyric acid under controlled conditions. The rigid polycyclic structure contributes to its notable stability and resistance to oxidation in formulations.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Complexity | High (complex bicyclic structure) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as subtle modifier |
| Functional Fragrance | 0.05-0.2% | Up to 0.5% | Masking applications |
Classic Accords
Tip: Use in trace amounts to add structural complexity to woody-amber bases.
Alternatives & Comparisons
Offers similar woody-leather effects with more established safety profile and commercial availability.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. No specific usage limits established.
RIFM Assessment
No formal RIFM assessment available due to limited commercial use.
Sustainability
As a fully synthetic material, this compound avoids natural resource depletion concerns but requires energy-intensive manufacturing processes. The complex synthesis route may involve multiple steps with associated solvent use and waste generation. Responsible manufacturers should implement green chemistry principles to minimize environmental impact during production.
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Ingredient Data Sheet
CAS 113889-23-9Physical Properties
| Molecular Weight | 220.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.4🔬 PubChem |
| log Kp (skin permeability) | -1.63💻 Calculated |
| SMILES | CCCC(=O)OC1C=CC2C1C3CCC2C3🔬 PubChem |
Odor & Flavor
| Functional Groups | esteretheralkene💻 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: DTXSID20894241
Physical Properties
| Molecular Weight | 220.31 g/mol🔬 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 3.4 Log10 unitless🔬 PubChem |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Molar Refractivity | 61.74 cm^3/mol💻 Computed |
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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