Cyclopropanecarboxylic acid, 2-methyl-2-[(1,2,4-trimethyl-2-penten-1-yl)oxy]propyl ester (CAS 676532-44-8) — Citrus Unknown Note Fragrance Ingredient
Cyclopropanecarboxylic acid, 2-methyl-2-[(1,2,4-trimethyl-2-penten-1-yl)oxy]propyl ester
CAS 676532-44-8
What Is Cyclopropanecarboxylic acid, 2-methyl-2-[(1,2,4-trimethyl-2-penten-1-yl)oxy]propyl ester?
This synthetic fragrance ingredient is a specialized compound used in modern perfumery to create unique olfactory effects. It’s typically found in niche or avant-garde fragrances where perfumers experiment with unconventional scent profiles. While not commonly encountered in everyday products, it represents the cutting edge of fragrance chemistry, allowing creators to push boundaries beyond traditional natural materials.
Safety Profile
PROFESSIONAL USEWhat Does Cyclopropanecarboxylic acid, 2-methyl-2-[(1,2,4-trimethyl-2-penten-1-yl)oxy]propyl ester Smell Like?
No specific odor description available for this highly specialized synthetic compound. As a novel fragrance ingredient, its olfactory characteristics would be proprietary to the manufacturer or perfumer using it. Such materials are typically developed to provide unique effects that can’t be achieved with traditional materials, often functioning as modifiers or enhancers in complex accords.
2D Molecular Structure
SMILES: CC(C)C=C(C)C(C)OC(C)(C)COC(=O)C1CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
This is a synthetic ester derivative containing both cyclopropane and branched alkene functional groups. The complex structure suggests it was specifically designed for unique fragrance applications, likely created through multi-step organic synthesis involving esterification of cyclopropanecarboxylic acid with a branched alcohol precursor. The presence of multiple methyl groups and an ether linkage would influence both its volatility and odor characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Perfumery | Trace amounts | 0.1-1% | Used cautiously in novel compositions |
Classic Accords
Tip: Handle with extreme caution due to unknown performance and safety characteristics.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA due to novelty and limited usage.
RIFM Assessment
No RIFM assessment available for this novel compound.
Sustainability
As a fully synthetic material, its environmental impact depends on production methods and scale. Without specific manufacturing data, sustainability cannot be assessed. Novel synthetics like this typically require significant energy input and may involve petrochemical feedstocks.
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Physicochemical Properties
DTXSID: DTXSID50889201
Physical Properties
| Molecular Weight | 268.397 g/mol🔬 EPA CompTox |
| Density | 0.93 g/cm^3🔬 EPA CTX |
| Boiling Point | 309.9 °C🔬 EPA CTX |
| Melting Point | -5.724 °C📊 OPERA |
| Flash Point | 131 °C🔬 EPA CTX |
| Refractive Index | 1.478 Dimensionless📊 OPERA |
| Molar Volume | 273.006 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.735 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.735 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.735 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.4 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg🔬 EPA CTX |
| Viscosity | 4.79 cP📊 OPERA |
| Surface Tension | 30.601 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.842 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 | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 77.276 cm^3/mol📊 OPERA |
| Polarizability | 30.635 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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