Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester (CAS 13537-82-1) — Green Top to middle Note Fragrance Ingredient
Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester
CAS 13537-82-1
What Is Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester?
Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester is a synthetic fragrance ingredient primarily used in perfumery. It’s found in various fine fragrances and personal care products. This ester contributes to the complexity of modern perfumes, offering unique olfactory characteristics that enhance fragrance compositions.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester Smell Like?
This synthetic ester offers a clean, fresh aroma with subtle fruity undertones. The scent evolves from a bright, slightly citrusy top note to a more rounded, mildly woody heart. In the dry-down, it leaves a faintly sweet, musky trace that blends well with other ingredients. The overall effect is airy and modern, reminiscent of crisp linen with a hint of green apple peel.
2D Molecular Structure
SMILES: CCOC(=O)C1CCC(C)CC1=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester belongs to the class of cyclic keto esters. It is exclusively synthetic, typically produced through esterification reactions involving cyclohexanecarboxylic acid derivatives. The molecule features a cyclohexane ring with both a keto group and an ester functionality, giving it unique polarity and volatility characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a fresh modifier |
| Personal Care | 0.1-1% | Up to 2% | Adds clean character |
Classic Accords
Tip: Use in small quantities to enhance freshness without dominating the composition.
Alternatives & Comparisons
Similar fresh character with slightly more fruity tones.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
Limited RIFM assessment data available.
Sustainability
As a synthetic material, this ingredient is produced through controlled chemical processes with consistent quality. The environmental impact depends on the manufacturing practices of individual producers. Being petroleum-derived, it doesn’t compete with food crops but relies on fossil resources.
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Physicochemical Properties
DTXSID: DTXSID60928978
Physical Properties
| Molecular Weight | 184.235 g/mol🔬 EPA CompTox |
| Density | 1.04 g/cm^3🔬 EPA CTX |
| Boiling Point | 245 °C🔬 EPA CTX |
| Melting Point | 38.928 °C📊 OPERA |
| Flash Point | 106 °C🔬 EPA CTX |
| Refractive Index | 1.456 Dimensionless📊 OPERA |
| Molar Volume | 177.062 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.36 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.725 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.725 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.8 Log10 unitless📊 OPERA |
| Water Solubility | 0.029 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.209 mmHg🔬 EPA CTX |
| Viscosity | 4.255 cP📊 OPERA |
| Surface Tension | 32.843 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.741 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 43.37 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 48.092 cm^3/mol📊 OPERA |
| Polarizability | 19.065 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.
