Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester (CAS 2511-00-4) — Floral Top to Heart Note Fragrance Ingredient
Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester
CAS 2511-00-4
What Is Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester?
Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester is a synthetic fragrance ingredient used in perfumery to add fruity, floral, and woody nuances. It is not commonly encountered in consumer products outside of fine fragrances. This ester contributes to the complexity and longevity of perfumes, often used to enhance floral bouquets or add a subtle fruitiness to woody compositions.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester Smell Like?
This synthetic ester offers a complex olfactory profile, opening with a fresh, slightly fruity top note reminiscent of ripe apples or pears. As it evolves, it reveals a delicate floral heart with hints of rose and jasmine, underpinned by a smooth, woody base. The dry-down is subtle yet persistent, leaving a clean, slightly powdery trail that blends seamlessly with other fragrance components.
2D Molecular Structure
SMILES: CCOC(=O)C(C)C1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester is a synthetic ester belonging to the class of cyclohexane derivatives. It is produced through esterification reactions between cyclohexaneacetic acid derivatives and ethanol. The .alpha.-methyl substitution introduces steric hindrance, affecting its volatility and odor characteristics. This compound is not known to occur naturally and is exclusively synthesized for perfumery applications.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds fruity-floral complexity |
| Personal Care | 0.5-2% | Up to 3% | Used for subtle floral notes |
| Household Products | 0.1-1% | Up to 2% | Adds freshness to formulations |
Classic Accords
Tip: Use in conjunction with other esters to enhance fruity top notes or with floral absolutes to add depth.
Alternatives & Comparisons
Offers a more pronounced fruity character, ideal for apple or strawberry accords.
Provides a similar floral-woody profile with greater tenacity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this ingredient.
RIFM Assessment
RIFM has not published a specific safety assessment for this ingredient.
Sustainability
As a synthetic ingredient, Cyclohexaneacetic acid, .alpha.-methyl-, ethyl ester is produced through controlled chemical processes, minimizing environmental impact compared to some natural extracts. Its efficient synthesis allows for consistent quality and reduces the need for resource-intensive agricultural production. However, like all synthetic compounds, responsible manufacturing practices are essential to minimize any potential environmental footprint.
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Physicochemical Properties
DTXSID: DTXSID90862977
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.94 g/cm^3🔬 EPA CTX |
| Boiling Point | 221.75 °C🔬 EPA CTX |
| Melting Point | -36.5 °C🔬 EPA CTX |
| Flash Point | 92 °C🔬 EPA CTX |
| Refractive Index | 1.452 Dimensionless📊 OPERA |
| Molar Volume | 195.06 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.03 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.962 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.962 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.86 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.164 mmHg🔬 EPA CTX |
| Viscosity | 3.395 cP📊 OPERA |
| Surface Tension | 30.778 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.846 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 52.576 cm^3/mol📊 OPERA |
| Polarizability | 20.843 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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