2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- (CAS 195251-91-3) — Woody Heart to base Note Fragrance Ingredient
2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-
CAS 195251-91-3
What Is 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-?
This synthetic fragrance ingredient is a specialized chemical compound used in modern perfumery. It’s found in high-end fragrances where unique, long-lasting woody-ambery notes are desired. The ingredient helps create sophisticated scent profiles that evolve beautifully on skin, making it valuable for niche and designer perfumes alike.
Safety Profile
USE WITH AWARENESSWhat Does 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- Smell Like?
This molecule delivers a complex olfactory profile that unfolds in layers. Initially presenting a slightly medicinal woody character, it quickly reveals a warm ambery heart with facets of dried fruits and a whisper of leather. The dry-down is particularly remarkable – a persistent skin-hugging musk with sophisticated balsamic undertones that can last for hours. Its behavior resembles high-quality amber materials but with better diffusion and a cleaner finish.
2D Molecular Structure
SMILES: CC(C)(C)C1=CC2=C(OCC(=O)CO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This benzodioxepinone derivative belongs to the class of synthetic musks and amber chemicals. While not found in nature, its structure shares similarities with certain naturally occurring balsamic compounds. The tert-butyl group at position 7 contributes significantly to its odor profile and stability. Synthesis typically involves multi-step organic reactions starting from substituted phenols, with careful control needed to achieve the desired isomeric purity that ensures consistent olfactory performance.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | Estimated >250°C |
| Density | Approx. 1.05 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds depth and persistence |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Used sparingly for long-lasting effects |
Classic Accords
Tip: Use with citrus top notes to prevent the dry-down from becoming too heavy.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Standard usage guidelines apply.
RIFM Assessment
Under evaluation by RIFM. Preliminary data suggests low skin sensitization potential.
Sustainability
As a synthetic material, this ingredient doesn’t rely on natural resource extraction. However, its production requires specialized chemical synthesis which should follow green chemistry principles. The long persistence in the environment typical of such molecules warrants careful consideration of biodegradation pathways.
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Physicochemical Properties
DTXSID: DTXSID6051356
Physical Properties
| Molecular Weight | 220.268 g/mol🔬 EPA CompTox |
| Density | 1.087 g/cm^3📊 OPERA |
| Boiling Point | 304.358 °C📊 OPERA |
| Melting Point | 90.374 °C📊 OPERA |
| Flash Point | 153.558 °C📊 OPERA |
| Refractive Index | 1.516 Dimensionless📊 OPERA |
| Molar Volume | 199.273 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.333 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.333 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.333 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 9.531 cP📊 OPERA |
| Surface Tension | 37.505 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.244 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 35.53 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 60.155 cm^3/mol📊 OPERA |
| Polarizability | 23.847 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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