Spiro{5.5}undec-8-en-1-ol,2,2,9,11-tetramethyl-,1-acetate (CAS 678981-31-2) — Woody Middle Note Fragrance Ingredient
Spiro{5.5}undec-8-en-1-ol,2,2,9,11-tetramethyl-,1-acetate
CAS 678981-31-2
What Is Spiro{5.5}undec-8-en-1-ol,2,2,9,11-tetramethyl-,1-acetate?
This synthetic fragrance ingredient is a complex spiro compound rarely encountered in consumer products. Its unique structure makes it a specialty ingredient primarily used by professional perfumers. While not commonly found in mainstream fragrances, it offers perfumers novel olfactory effects due to its intricate molecular architecture. When used, it contributes subtle woody-amber nuances that can enhance modern fragrance compositions.
Safety Profile
PROFESSIONAL USEWhat Does Spiro{5.5}undec-8-en-1-ol,2,2,9,11-tetramethyl-,1-acetate Smell Like?
The scent profile of this spiro compound presents an intriguing interplay of structural complexity and olfactory subtlety. Initially, it reveals faint woody undertones reminiscent of aged cedarwood, though more restrained and polished. As it evolves, a delicate ambery character emerges, not sweet like traditional ambers but more mineralic and transparent. The dry-down suggests a whisper of clean musk, though remarkably free from animalic heaviness. The overall effect is like polished stone warmed by sunlight – present yet unobtrusive, with a texture that suggests sophistication without declaration.
2D Molecular Structure
SMILES: CC1CC(C)=CCC11CCCC(C)(C)C1OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Spiro{5.5}undec-8-en-1-ol,2,2,9,11-tetramethyl-,1-acetate belongs to the class of spiro compounds, characterized by two rings sharing a single carbon atom. The spiro architecture creates unique conformational constraints that influence both its physical properties and olfactory characteristics. While specific synthesis routes are proprietary, such compounds are typically constructed through carefully controlled cyclization reactions, often involving intramolecular couplings of pre-functionalized intermediates. The acetate ester modification at position 1 enhances volatility while potentially modifying receptor interactions compared to the free alcohol form.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as subtle modifier |
| Functional Fragrance | Not typically used | N/A | Specialty applications only |
Classic Accords
Tip: Use in trace amounts to add structural complexity without dominating the composition.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No RIFM assessment available for this specific compound.
Sustainability
As a synthetic material, this compound’s environmental impact depends on production methods and scale. Being a specialty chemical produced in small quantities, its carbon footprint is limited but should be considered within the context of the full fragrance formulation. The complexity of its structure may require multi-step synthesis with associated energy inputs, though no known ecological hazards have been identified for this specific material.
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Physicochemical Properties
DTXSID: DTXSID10889202
Physical Properties
| Molecular Weight | 264.409 g/mol🔬 EPA CompTox |
| Density | 0.971 g/cm^3📊 OPERA |
| Boiling Point | 309.48 °C📊 OPERA |
| Melting Point | 54.214 °C📊 OPERA |
| Flash Point | 144.199 °C📊 OPERA |
| Refractive Index | 1.492 Dimensionless📊 OPERA |
| Molar Volume | 269.546 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.925 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.925 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.925 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.83 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 32.192 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.537 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 | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 78.182 cm^3/mol📊 OPERA |
| Polarizability | 30.994 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.
