5,8-Methano-2H-1-benzopyran, 6(or 7)-ethylideneoctahydro-, [4aR,5S,8S,8aS(or 4aR,5R,8S,8aR)]-rel- (CAS 943723-15-7) — Woody Heart Note Fragrance Ingredient
5,8-Methano-2H-1-benzopyran, 6(or 7)-ethylideneoctahydro-, [4aR,5S,8S,8aS(or 4aR,5R,8S,8aR)]-rel-
CAS 943723-15-7
What Is 5,8-Methano-2H-1-benzopyran, 6(or 7)-ethylideneoctahydro-, [4aR,5S,8S,8aS(or 4aR,5R,8S,8aR)]-rel-?
5,8-Methano-2H-1-benzopyran is a synthetic fragrance compound rarely encountered by consumers directly. It may appear in niche perfumery or industrial fragrance applications. This ingredient is valued by perfumers for its unique structural properties that can contribute novel olfactory characteristics when blended with other aroma chemicals.
Safety Profile
USE WITH AWARENESSWhat Does 5,8-Methano-2H-1-benzopyran, 6(or 7)-ethylideneoctahydro-, [4aR,5S,8S,8aS(or 4aR,5R,8S,8aR)]-rel- Smell Like?
Due to its complex methano-benzopyran structure, this molecule likely offers intriguing olfactory properties – perhaps a blend of woody, camphoraceous, and slightly floral nuances. The ethylidene group may introduce subtle fruity or green undertones. As a bicyclic compound, it probably has moderate volatility with a clean, dry character that could serve as a structural bridge between top and heart notes in fragrance compositions.
2D Molecular Structure
SMILES: CC=*.C1CC2CC1C1CCCOC21 |lp:1:1,12:2,m:2:4.3|
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the benzopyran class, featuring a methano bridge that creates a rigid bicyclic structure. The ethylidene substituent adds complexity to its stereochemistry, with multiple possible configurations indicated by the rel- designation. While specific synthesis routes aren’t documented, similar compounds are typically prepared through Diels-Alder reactions or hydrogenation of appropriate precursors. The methano bridge likely increases stability while the ethylidene group provides a point of reactivity for further chemical modifications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-1% | Up to 2% | Specialty modifier |
| Functional Fragrance | 0.01-0.5% | Up to 1% | Industrial applications |
Classic Accords
Tip: Use as a structural element in woody-amber bases to add dimensionality.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions identified.
RIFM Assessment
No RIFM assessment found for this specific compound.
Sustainability
As a synthetic material, this compound’s environmental impact depends on production methods and scale. Without specific manufacturing data, general principles of green chemistry should apply. Being petroleum-derived, its sustainability profile would benefit from renewable feedstock alternatives if available. Proper disposal protocols should be followed as with all synthetic aroma chemicals.
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Ingredient Data Sheet
CAS 943723-15-7Physical 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: DTXSID201336163
Partition & Solubility
| LogP (Octanol-Water) | 2.569 dimensionless💻 Computed |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 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.
