3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate (CAS 67634-24-6) — Woody Heart to base Note Fragrance Ingredient
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate
CAS 67634-24-6
What Is 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate?
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate is a synthetic fragrance ingredient used in perfumery. It is found in various personal care products and fine fragrances. This compound contributes to complex scent profiles, often adding depth and longevity to fragrance compositions.
Safety Profile
GENERALLY SAFEWhat Does 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate Smell Like?
This synthetic ingredient offers a complex olfactory profile with woody, balsamic undertones. It evolves from a fresh, slightly green top note to a warm, resinous heart, finishing with a long-lasting, slightly musky dry-down. The scent is reminiscent of aged woods with a hint of amber-like sweetness.
2D Molecular Structure
SMILES: CCC(=O)OC1CC2CC1C1C=CCC21
Chemistry, Properties & Perfumer Guide
The Chemistry
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl propionate is a synthetic ester derived from a hydrogenated indene structure. It is typically produced through esterification reactions involving propionic acid and hydrogenated indenol derivatives. The compound’s bicyclic structure contributes to its stability and longevity in fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds woody depth |
| Personal Care | 0.5-2% | Up to 3% | Long-lasting note |
Classic Accords
Tip: Use in small quantities to enhance woody accords 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 currently apply to this material.
RIFM Assessment
Not currently assessed by RIFM.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with consistent quality. Its production avoids natural resource depletion, though energy inputs for synthesis should be considered. The material’s stability contributes to fragrance longevity, potentially reducing overall product usage.
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Ingredient Data Sheet
CAS 67634-24-6Physical Properties
| Molecular Weight | 206.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| Boiling Point | 268 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 112.9 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.112💻 Calculated |
| SMILES | CCC(=O)OC1CC2CC1C3C2CC=C3🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 8.1 / 5💻 Calculated |
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: DTXSID2052362
Physical Properties
| Molecular Weight | 206.285 g/mol🔬 EPA CompTox |
| Density | 1.099 g/cm^3📊 OPERA |
| Boiling Point | 270.846 °C📊 OPERA |
| Melting Point | 74.962 °C📊 OPERA |
| Flash Point | 122.196 °C📊 OPERA |
| Refractive Index | 1.531 Dimensionless📊 OPERA |
| Molar Volume | 186.659 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.014 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.014 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.014 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.66 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg📊 OPERA |
| Viscosity | 8.625 cP📊 OPERA |
| Surface Tension | 36.492 dyn/cm📊 OPERA |
| Thermal Conductivity | 116.813 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 | 57.766 cm^3/mol📊 OPERA |
| Polarizability | 22.9 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.
