Cyclohexanecarboxylic acid, 3-methyl, methyl ester, (1R,3S)-rel- (CAS 7605-52-9) — Woody Middle Note Fragrance Ingredient
Cyclohexanecarboxylic acid, 3-methyl, methyl ester, (1R,3S)-rel-
CAS 7605-52-9
What Is Cyclohexanecarboxylic acid, 3-methyl, methyl ester, (1R,3S)-rel-?
Cyclohexanecarboxylic acid, 3-methyl, methyl ester, (1R,3S)-rel- is a synthetic fragrance ingredient used in perfumes and scented products. It contributes to fresh, green, or woody accords. This compound matters because it offers perfumers a stable, versatile building block for creating modern fragrance profiles without relying on natural extracts.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexanecarboxylic acid, 3-methyl, methyl ester, (1R,3S)-rel- Smell Like?
This synthetic ester delivers a crisp, green-woody character with subtle fruity undertones. Imagine freshly cut stems blending with underripe berries, drying down to a clean, slightly peppery woodiness. The scent evolves from bright top notes to a more subdued heart, leaving a faintly musky trail that integrates well with other modern fragrance materials.
2D Molecular Structure
SMILES: COC(=O)[C@@H]1CCC[C@H](C)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This chiral cyclohexane derivative belongs to the ester class, synthesized through esterification of the corresponding carboxylic acid. The (1R,3S)-relative configuration influences its odor profile and stability. While not found in nature, its structure mimics certain terpenoid metabolites, explaining its green-woody olfactory characteristics.
Physical & Chemical Properties
| Appearance | Clear liquid |
|---|---|
| Boiling Point | Not available |
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Green-woody modifier |
| Functional Fragrances | 0.5-3% | Up to 5% | Freshness booster |
Classic Accords
Tip: Use to add green dimensionality without overpowering floral notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
RIFM Assessment
No specific RIFM assessment found for this material.
Sustainability
As a synthetic material, this compound avoids agricultural impacts but requires petrochemical feedstocks. Modern manufacturing processes aim to minimize waste and energy consumption during production.
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References
- PubChem Compound Summary CID Not available
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID4074649
Physical Properties
| Molecular Weight | 156.225 g/mol🔬 EPA CompTox |
| Density | 0.95 g/cm^3🔬 EPA CTX |
| Boiling Point | 200 °C🔬 EPA CTX |
| Melting Point | -19.958 °C📊 OPERA |
| Flash Point | 72 °C🔬 EPA CTX |
| Refractive Index | 1.441 Dimensionless📊 OPERA |
| Molar Volume | 164.058 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.7 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.067 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.067 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.32 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 2.025 mmHg🔬 EPA CTX |
| Viscosity | 2.193 cP📊 OPERA |
| Surface Tension | 29.274 dyn/cm📊 OPERA |
| Thermal Conductivity | 130.909 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 | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 43.329 cm^3/mol📊 OPERA |
| Polarizability | 17.177 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.
