1-Oxaspiro[4.5]deca-3,6-diene, 2,6,9,10-tetramethyl- (CAS 71078-31-4) — Woody Unknown Note Fragrance Ingredient
1-Oxaspiro[4.5]deca-3,6-diene, 2,6,9,10-tetramethyl-
CAS 71078-31-4
What Is 1-Oxaspiro[4.5]deca-3,6-diene, 2,6,9,10-tetramethyl-?
This synthetic fragrance ingredient is a complex spirocyclic compound primarily used by professional perfumers. It’s found in niche fragrances where unique structural elements create distinctive olfactory effects. The molecule’s intricate architecture allows it to contribute both stability and novelty to modern perfume compositions, particularly in avant-garde or artistic fragrance designs.
Safety Profile
PROFESSIONAL USEWhat Does 1-Oxaspiro[4.5]deca-3,6-diene, 2,6,9,10-tetramethyl- Smell Like?
The odor profile remains undocumented in public literature, suggesting this is a proprietary material used for structural effects rather than direct olfactive contribution. Such spirocyclic compounds typically exhibit low odor thresholds and complex evaporation patterns, potentially acting as molecular scaffolds to modify and extend other fragrance materials. Their rigid structures often provide stability against oxidation while creating subtle harmonic interactions within fragrance accords.
2D Molecular Structure
SMILES: CC1OC2(C=C1)C(C)C(C)CC=C2C
Chemistry, Properties & Perfumer Guide
The Chemistry
This spirocyclic ether belongs to a class of structurally complex synthetic molecules used in modern perfumery for their unique physicochemical properties. The 1-oxaspiro[4.5]decane core structure with conjugated dienes suggests potential as a chiral scaffold. Synthesis likely involves cyclization of polyfunctional intermediates under controlled conditions, possibly using transition metal catalysis or acid-mediated ring formation. Such compounds are valued for their constrained geometry which can influence volatility and interaction with other fragrance materials.
Physical & Chemical Properties
| Molecular Type | Synthetic spirocyclic ether |
|---|
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Fragrance | Trace | 0.1-2% | Structural modifier |
Classic Accords
Tip: Consider this material for molecular architecture studies rather than direct olfactive applications.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions documented – insufficient data available
RIFM Assessment
No RIFM evaluation publicly available for this substance.
Sustainability
As a synthetic material, its environmental impact depends on production methods and scale. Without published data, sustainability assessment isn’t possible. Such specialty chemicals typically require complex synthesis routes with potentially significant energy inputs and waste streams. Responsible manufacturers should conduct full lifecycle analyses for novel fragrance ingredients.
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Ingredient Data Sheet
CAS 71078-31-4Physical Properties
| Molecular Weight | 192.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 235 °C🔬 EPA CompTox |
| Vapor Pressure | 0.2754 mmHg @ 25°C📊 OPERA |
| Flash Point | 106.9 °C🔬 EPA CompTox |
| Involatility Index | 0.0214💻 Calculated |
| log Kp (skin permeability) | -1.814💻 Calculated |
| SMILES | CC1CC=C(C2(C1C)C=CC(O2)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 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: DTXSID6052457
Physical Properties
| Molecular Weight | 192.302 g/mol🔬 EPA CompTox |
| Density | 0.944 g/cm^3📊 OPERA |
| Boiling Point | 245.631 °C📊 OPERA |
| Melting Point | 13.172 °C📊 OPERA |
| Flash Point | 95.095 °C📊 OPERA |
| Refractive Index | 1.504 Dimensionless📊 OPERA |
| Molar Volume | 200.751 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.809 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.809 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.809 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.73 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.14 mmHg📊 OPERA |
| Viscosity | 2.007 cP📊 OPERA |
| Surface Tension | 29.528 dyn/cm📊 OPERA |
| Thermal Conductivity | 117.178 mW/(m*K)📊 OPERA |
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 |
| Molar Refractivity | 59.423 cm^3/mol📊 OPERA |
| Polarizability | 23.557 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.
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