1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone (CAS 1370699-98-1) — Woody Middle Note Fragrance Ingredient
1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone
CAS 1370699-98-1
What Is 1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone?
1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone is a synthetic fragrance ingredient used in modern perfumery. Consumers might encounter it in niche or avant-garde fragrances where unique molecular structures create novel scent profiles. This compound matters because it represents perfumery’s cutting edge – where chemistry creates odors not found in nature, allowing perfumers to craft entirely new olfactory experiences beyond traditional botanical extracts.
Safety Profile
USE WITH AWARENESSWhat Does 1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone Smell Like?
This synthetic molecule offers a complex aromatic profile that evolves intriguingly on skin. The initial impression suggests a marriage of warm, nutty benzoin resin with sharp peppery top notes. As it develops, a distinctive benzodioxole structure emerges – imagine black pepper ground over antique leather books. The dry-down reveals subtle vanillic undertones with a lingering woody-balsamic character that stays close to the skin. Performance is moderate with good diffusion in the first hour before settling into a skin-hugging base.
2D Molecular Structure
SMILES: CCCC1=CC2=C(OC(O2)C(C)=O)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
1-(5-propyl-1,3-benzodioxol-2-yl)-1-ethanone belongs to the benzodioxole class of synthetic aromatic compounds. The structure combines a propyl-substituted benzodioxole core with an acetyl functional group at the 2-position. Synthesis typically involves Friedel-Crafts acylation of appropriately substituted benzodioxole precursors. The propyl side chain provides lipophilicity while the acetyl group contributes to both volatility and hydrogen bonding capacity. This combination creates a molecule with balanced diffusion and substantivity properties ideal for modern perfumery applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a novel woody-amberic modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | For sophisticated background notes |
Classic Accords
Tip: Use in trace amounts to add depth to woody-amber bases without overwhelming other notes.
Alternatives & Comparisons
Similar benzodioxole structure but with a more pronounced sweet-herbal character, useful when needing brighter top notes.
Offers comparable woody aspects with better substantivity for longer-lasting fragrances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently evaluated by IFRA – use at discretion pending further safety assessment.
RIFM Assessment
No RIFM assessment available – treat as novel material with appropriate precautions.
Sustainability
As a fully synthetic material, this compound avoids natural resource depletion concerns. However, its environmental impact depends on synthesis route efficiency and waste management. Being a relatively new molecule, full lifecycle assessments are not yet available. Perfumers should consider this when formulating for sustainability-focused brands.
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Ingredient Data Sheet
CAS 1370699-98-1Physical Properties
| Molecular Weight | 206.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 287 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0025 mmHg @ 25°C📊 OPERA |
| Flash Point | 135 °C🔬 EPA CompTox |
| Involatility Index | 0.0002💻 Calculated |
| log Kp (skin permeability) | -1.899💻 Calculated |
| SMILES | CCCC1=CC2=C(C=C1)OC(O2)C(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 4.9 / 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: DTXSID001033547
Physical Properties
| Molecular Weight | 206.241 g/mol🔬 EPA CompTox |
| Density | 1.101 g/cm^3🔬 EPA CTX |
| Boiling Point | 289.77 °C📊 OPERA |
| Melting Point | 62.119 °C📊 OPERA |
| Flash Point | 134.5 °C🔬 EPA CTX |
| Refractive Index | 1.573 Dimensionless📊 OPERA |
| Molar Volume | 172.819 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 124.398 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.428 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.938 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.26 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 | 9.997 cP📊 OPERA |
| Surface Tension | 43.087 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.783 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 | 56.976 cm^3/mol📊 OPERA |
| Polarizability | 22.587 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.
