1,3-Benzodioxole, 5-(diethoxymethyl)- (CAS 40527-42-2) — Green Top to Middle Note Fragrance Ingredient
1,3-Benzodioxole, 5-(diethoxymethyl)-
CAS 40527-42-2
What Is 1,3-Benzodioxole, 5-(diethoxymethyl)-?
1,3-Benzodioxole, 5-(diethoxymethyl)- is a synthetic fragrance ingredient used to add green, herbal nuances to perfumes. It’s commonly found in modern fougère and chypre compositions. This molecule helps create fresh, dewy effects reminiscent of crushed leaves or early morning gardens, making it popular in masculine and unisex fragrances.
Safety Profile
GENERALLY SAFEWhat Does 1,3-Benzodioxole, 5-(diethoxymethyl)- Smell Like?
A crisp, green-aromatic molecule with subtle herbal undertones. Opens with a dewy leaf freshness reminiscent of broken stems, evolving into a clean, slightly woody dry-down. The diethoxymethyl group adds a soft, diffusive quality – imagine the scent left on fingers after pinching basil leaves, but with more structural rigidity.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a green top note modifier to create the illusion of morning dew on grass, complementing citrus and violet leaf.
2D Molecular Structure
SMILES: CCOC(OCC)C1=CC=C2OCOC2=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
A benzodioxole derivative where the 5-position is substituted with a diethoxymethyl group. The 1,3-benzodioxole core provides stability and modulates volatility, while the diethoxy moiety enhances solubility in ethanol bases. Synthesized via Williamson ether synthesis from corresponding phenolic precursors.
Physical & Chemical Properties
| Molecular Weight | Not publicly available |
|---|---|
| Boiling Point | Not publicly available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green note modifier |
Classic Accords
Tip: Use with ionones to create dimensional green effects.
Alternatives & Comparisons
More intense green character with longer tenacity, used when a stronger vegetal effect is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No RIFM safety assessment published as of 2023.
Sustainability
Synthesized from petrochemical precursors. The production process requires controlled conditions but doesn’t involve significant environmental hazards compared to some halogenated compounds. Future green chemistry approaches may improve its sustainability profile.
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References
- PubChem Compound Summary for 1,3-Benzodioxole, 5-(diethoxymethyl)- CID unavailable
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID5068233
Physical Properties
| Molecular Weight | 224.256 g/mol🔬 EPA CompTox |
| Density | 1.117 g/cm^3🔬 EPA CTX |
| Boiling Point | 281.79 °C🔬 EPA CTX |
| Melting Point | 46.912 °C📊 OPERA |
| Flash Point | 113.5 °C🔬 EPA CTX |
| Refractive Index | 1.516 Dimensionless📊 OPERA |
| Molar Volume | 196.422 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.174 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.174 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.174 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.25 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg🔬 EPA CTX |
| Viscosity | 6.688 cP📊 OPERA |
| Surface Tension | 40.851 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.478 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 36.92 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 59.355 cm^3/mol📊 OPERA |
| Polarizability | 23.53 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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