a2H-1,5-Benzodioxepin-3(4H)-one,7-7-(3-methylbutyl)- (CAS 362467-67-2) — Woody Middle to base Note Fragrance Ingredient
a2H-1,5-Benzodioxepin-3(4H)-one,7-7-(3-methylbutyl)-
CAS 362467-67-2
What Is a2H-1,5-Benzodioxepin-3(4H)-one,7-7-(3-methylbutyl)-?
This synthetic fragrance ingredient is a specialized chemical compound used in modern perfumery. It’s typically found in niche fragrances that aim for unique, cutting-edge scent profiles. While not commonly encountered in everyday products, it represents perfumers’ ability to create novel olfactory experiences through advanced chemistry.
Safety Profile
USE WITH AWARENESSWhat Does a2H-1,5-Benzodioxepin-3(4H)-one,7-7-(3-methylbutyl)- Smell Like?
This synthetic molecule offers a complex olfactory profile that evolves intriguingly over time. The initial impression presents an unusual metallic-woody character with subtle floral undertones. As it develops, a sophisticated leather-like quality emerges, blending with warm amber nuances. The dry-down reveals a soft, musky base with lingering balsamic facets. The scent maintains excellent diffusion while avoiding overwhelming intensity, making it particularly useful for creating modern, avant-garde compositions that challenge traditional fragrance structures.
2D Molecular Structure
SMILES: CC(C)CCC1=CC2=C(OCC(=O)CO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This benzodioxepin derivative belongs to the class of oxygen-containing heterocyclic compounds. While not found in nature, its structure suggests potential interactions with olfactory receptors similarly to certain woody-amber molecules. Synthesis typically involves multi-step organic reactions, potentially starting from resorcinol derivatives and employing alkylation steps to introduce the isopentyl side chain. The dioxepin ring system contributes to its stability and volatility profile, making it suitable for fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a modifier in modern compositions |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Limited use due to novelty |
Classic Accords
Tip: Use sparingly in woody-amber bases to add dimensionality without dominating the composition.
Alternatives & Comparisons
For similar woody-amber effects with more established safety profile and commercial availability.
When seeking a more pronounced woody-dry effect with comparable structural complexity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. Novel molecule status means ongoing monitoring.
RIFM Assessment
No RIFM assessment available as of current data. Considered experimental material.
Sustainability
As a synthetic material, this compound’s environmental impact depends largely on production methods. While synthetic ingredients reduce pressure on natural resources, the specialized nature of this molecule may require energy-intensive synthesis routes. Responsible manufacturers should implement green chemistry principles in its production to minimize waste and energy use.
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Physicochemical Properties
DTXSID: DTXSID60889171
Physical Properties
| Molecular Weight | 234.295 g/mol🔬 EPA CompTox |
| Density | 1.084 g/cm^3📊 OPERA |
| Boiling Point | 325.763 °C📊 OPERA |
| Melting Point | 73.857 °C📊 OPERA |
| Flash Point | 162.412 °C📊 OPERA |
| Refractive Index | 1.517 Dimensionless📊 OPERA |
| Molar Volume | 215.299 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.459 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.459 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.459 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.41 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 | 14.522 cP📊 OPERA |
| Surface Tension | 39.417 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.539 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 | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 65.175 cm^3/mol📊 OPERA |
| Polarizability | 25.837 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.
