7-Propyl-2H-1,5-benzodioxepin-3(4H)-one (CAS 207228-93-1) — Woody Middle to base Note Fragrance Ingredient
7-Propyl-2H-1,5-benzodioxepin-3(4H)-one
CAS 207228-93-1
What Is 7-Propyl-2H-1,5-benzodioxepin-3(4H)-one?
7-Propyl-2H-1,5-benzodioxepin-3(4H)-one is a synthetic fragrance ingredient used in modern perfumery. It’s found in niche and designer fragrances aiming for unique olfactory profiles. This compound matters because it offers perfumers a distinctive molecular structure that can create novel scent experiences not achievable with traditional materials.
Safety Profile
USE WITH AWARENESSWhat Does 7-Propyl-2H-1,5-benzodioxepin-3(4H)-one Smell Like?
This synthetic molecule presents a complex aromatic character with facets of dry woods, faintly medicinal herbs, and a subtle animalic undertone. The initial impression suggests weathered leather and antique paper, evolving into a heart of bitter almond and distant floralcy. The dry-down reveals a persistent ambery warmth with a texture reminiscent of sun-baked stones. Its tenacity allows it to act as both a modifier and a base note, bridging fresh and warm elements in compositions.
2D Molecular Structure
SMILES: CCCC1=CC2=C(OCC(=O)CO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
7-Propyl-2H-1,5-benzodioxepin-3(4H)-one belongs to the benzodioxepinone class of synthetic fragrance compounds. Its structure combines a seven-membered dioxepin ring fused with a benzene ring, modified by a propyl substituent. Synthesis typically involves cyclization reactions of appropriate phenolic precursors with bromoalkyl compounds under basic conditions. The molecule’s rigidity and oxygen-containing heterocycle contribute to its unique odor profile and moderate volatility.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a specialty modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For sophisticated compositions |
Classic Accords
Tip: Use sparingly to add depth and intrigue to woody-amber bases.
Alternatives & Comparisons
Offers similar woody-musky facets but with more pronounced sweetness and diffusion.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply to this material.
RIFM Assessment
Limited safety assessment available through RIFM due to specialized use.
Sustainability
As a synthetic material, this compound’s environmental impact depends on manufacturing processes. Being produced in controlled facilities reduces ecological concerns associated with natural harvesting. However, its specialized nature means it’s typically used in small quantities, minimizing overall footprint in fragrance formulations.
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Physicochemical Properties
DTXSID: DTXSID1051357
Physical Properties
| Molecular Weight | 206.241 g/mol🔬 EPA CompTox |
| Density | 1.12 g/cm^3📊 OPERA |
| Boiling Point | 307.364 °C📊 OPERA |
| Melting Point | 63.202 °C📊 OPERA |
| Flash Point | 150.747 °C📊 OPERA |
| Refractive Index | 1.527 Dimensionless📊 OPERA |
| Molar Volume | 181.909 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.968 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.968 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.968 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.42 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 8.316 cP📊 OPERA |
| Surface Tension | 39.654 dyn/cm📊 OPERA |
| Thermal Conductivity | 145.555 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 | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 55.95 cm^3/mol📊 OPERA |
| Polarizability | 22.18 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.
