2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)- (CAS 950919-28-5) — Woody Base Note Fragrance Ingredient
2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)-
CAS 950919-28-5
What Is 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)-?
2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)- is a synthetic fragrance ingredient used in modern perfumery. It contributes unique olfactory characteristics to fragrances. This compound is valued for its ability to enhance depth and complexity in scent compositions.
Safety Profile
USE WITH AWARENESSWhat Does 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)- Smell Like?
This synthetic molecule offers a complex olfactory profile. It begins with a sharp, slightly medicinal top note that evolves into a warm, woody heart. The dry-down reveals a subtle sweetness with hints of spice, creating a lingering, sophisticated trail.
2D Molecular Structure
SMILES: CC(C)C1=CC2=C(OCC(=O)CO2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2H-1,5-Benzodioxepin-3(4H)-one, 7-(1-methylethyl)- is a synthetic benzodioxepin derivative. It is typically produced through organic synthesis routes involving cyclization and alkylation steps. The molecule’s structure contributes to its stability and unique olfactory properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds depth and longevity |
| Functional Fragrance | 0.5-2% | Up to 3% | Used for subtle background notes |
Classic Accords
Tip: Use sparingly to avoid overpowering other notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
No RIFM safety assessment currently available.
Sustainability
As a synthetic molecule, production can be optimized for minimal environmental impact. No natural resources are required, reducing ecological footprint compared to some natural ingredients.
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Ingredient Data Sheet
CAS 950919-28-5Physical Properties
| Molecular Weight | 206.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.6🔬 PubChem |
| Boiling Point | 287 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0013 mmHg @ 25°C📊 OPERA |
| Flash Point | 142 °C🔬 EPA CompTox |
| Involatility Index | 0.0001💻 Calculated |
| log Kp (skin permeability) | -2.112💻 Calculated |
| SMILES | CC(C)C1=CC2=C(C=C1)OCC(=O)CO2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 5.2 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketoneetheraromatic💻 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: DTXSID60889252
Physical Properties
| Molecular Weight | 206.241 g/mol🔬 EPA CompTox |
| Density | 1.12 g/cm^3📊 OPERA |
| Boiling Point | 302.096 °C📊 OPERA |
| Melting Point | 72.461 °C📊 OPERA |
| Flash Point | 141.5 °C🔬 EPA CTX |
| Refractive Index | 1.525 Dimensionless📊 OPERA |
| Molar Volume | 182.657 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.46 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.917 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.917 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.26 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg🔬 EPA CTX |
| Viscosity | 9.935 cP📊 OPERA |
| Surface Tension | 38.706 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.9 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 | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 55.953 cm^3/mol📊 OPERA |
| Polarizability | 22.182 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.
