3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate (mixture of isomers) (CAS 68912-13-0) — Woody Middle to base Note Fragrance Ingredient
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate (mixture of isomers)
CAS 68912-13-0
What Is 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate (mixture of isomers)?
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes woody, amber-like notes with subtle floral undertones. This molecule matters because it helps create long-lasting base notes in fragrances while being more stable than some natural alternatives.
Safety Profile
USE WITH AWARENESSWhat Does 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl propionate (mixture of isomers) Smell Like?
This synthetic molecule opens with a crisp, slightly camphoraceous woody note reminiscent of freshly split cedar. As it evolves, the scent reveals a warm amber heart with hints of dried rose petals and a whisper of vanilla. The dry-down is remarkably persistent, leaving a smooth, musky-woody trail that blends seamlessly with other base notes. Its odor profile combines the earthy depth of patchouli with the refined elegance of sandalwood, making it particularly useful for creating sophisticated oriental and woody accords.
2D Molecular Structure
SMILES: CCC(=O)OC1CC2CC1C3C2C=CC3
Chemistry, Properties & Perfumer Guide
The Chemistry
This bicyclic ester belongs to the class of indane derivatives, synthesized through esterification of hexahydro-4,7-methanoindan-1-ol with propionic acid. The commercial product typically contains a mixture of isomers, contributing to its complex olfactory profile. Industrial synthesis involves catalytic hydrogenation of indene derivatives followed by esterification. The molecule’s rigid bicyclic structure contributes to its excellent stability and longevity in fragrance formulations.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Approx. 250-260°C (estimated) |
| Density | ~1.0 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Base note modifier |
| Functional Fragrances | 0.5-1.5% | Up to 3% | Soap and detergent stability |
| Home Care | 0.2-0.8% | Up to 1.5% | Fabric conditioner longevity |
Classic Accords
Tip: Use with citrus top notes to create contrast and depth in woody compositions.
Alternatives & Comparisons
Similar woody profile but brighter top notes and slightly less tenacious.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. Compliant under Amendment 49 standards.
GHS Classification
RIFM Assessment
RIFM has evaluated similar indane derivatives as safe at current industry usage levels.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion concerns. Production typically uses petrochemical feedstocks, though newer green chemistry routes may reduce environmental impact. Its longevity in formulations can reduce overall fragrance load requirements.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68912-13-0Physical Properties
| Molecular Weight | 206.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| log Kp (skin permeability) | -2.112💻 Calculated |
| SMILES | CCC(=O)OC1CC2CC1C3C2C=CC3🔬 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: DTXSID4052429
Physical Properties
| Molecular Weight | 206.28 g/mol🔬 PubChem |
Partition & Solubility
| LogP (Octanol-Water) | 2.6 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 | 2 count💻 Computed |
| Molar Refractivity | 57.12 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.
