2-(3-Heptyl)-1,3-dioxolane (CAS 4359-47-1) — Green Top to Middle Note Fragrance Ingredient
2-(3-Heptyl)-1,3-dioxolane
CAS 4359-47-1
What Is 2-(3-Heptyl)-1,3-dioxolane?
2-(3-Heptyl)-1,3-dioxolane is a synthetic fragrance ingredient used in modern perfumery. It’s found in some niche and designer fragrances, contributing unique green and fresh characteristics. This compound matters because it offers perfumers a versatile tool to create fresh, green accords that can enhance both top and heart notes in complex fragrance compositions.
Safety Profile
GENERALLY SAFEWhat Does 2-(3-Heptyl)-1,3-dioxolane Smell Like?
2-(3-Heptyl)-1,3-dioxolane presents a crisp, green character with subtle fruity undertones. The opening is fresh and slightly herbaceous, reminiscent of crushed green leaves. As it develops, a clean, ozonic quality emerges, like morning dew on grass. The dry-down reveals a faintly sweet, almost cucumber-like freshness that blends seamlessly with floral and citrus notes. Its moderate volatility makes it useful as both a top and heart note modifier, providing longevity to green accords without overwhelming the composition.
2D Molecular Structure
SMILES: CCCCC(CC)C1OCCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-(3-Heptyl)-1,3-dioxolane is a synthetic cyclic acetal with a seven-carbon alkyl chain. As a dioxolane derivative, it’s chemically related to other green-smelling fragrance materials. The compound is produced through acid-catalyzed reactions between heptanal and ethylene glycol. Its structure gives it moderate stability while allowing controlled release of its green odor characteristics. The heptyl side chain contributes to its specific odor profile and solubility properties in fragrance bases.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green note enhancer |
| Functional Fragrance | 0.1-1% | Up to 3% | Freshness booster |
Classic Accords
Tip: Use in small quantities to lift green floral compositions without adding heaviness.
Alternatives & Comparisons
Offers a more intense green leaf character but with higher volatility.
Provides similar green freshness with additional floral aspects and better longevity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM safety assessment currently available for this material.
Sustainability
As a synthetic material, 2-(3-Heptyl)-1,3-dioxolane doesn’t rely on natural resources for production. Its synthesis can be optimized for minimal environmental impact through green chemistry principles. The compound’s efficiency in formulations means relatively small quantities are needed, reducing overall environmental footprint compared to some natural alternatives.
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Physicochemical Properties
DTXSID: DTXSID80863377
Physical Properties
| Molecular Weight | 172.268 g/mol🔬 EPA CompTox |
| Density | 0.914 g/cm^3🔬 EPA CTX |
| Boiling Point | 217 °C🔬 EPA CTX |
| Melting Point | -54.249 °C📊 OPERA |
| Flash Point | 74 °C🔬 EPA CTX |
| Refractive Index | 1.436 Dimensionless📊 OPERA |
| Molar Volume | 188.94 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.3 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.944 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.944 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.07 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.147 mmHg🔬 EPA CTX |
| Viscosity | 2.516 cP📊 OPERA |
| Surface Tension | 27.899 dyn/cm📊 OPERA |
| Thermal Conductivity | 126.959 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 49.442 cm^3/mol📊 OPERA |
| Polarizability | 19.6 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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