Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis- (CAS 23059-38-3) — Woody Middle Note Fragrance Ingredient
Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis-
CAS 23059-38-3
What Is Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis-?
Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis- is a synthetic fragrance ingredient used in perfumery to add unique woody and balsamic nuances. It’s found in niche fragrances where complex, sophisticated accords are desired. This ester contributes to creating depth and longevity in modern perfumes, often used as a subtle modifier rather than a dominant note.
Safety Profile
USE WITH AWARENESSWhat Does Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis- Smell Like?
This synthetic ester presents a complex olfactory profile that evolves from initial crisp, slightly camphoraceous top notes to reveal a heart of smooth, polished woodiness with hints of dried fruits. The dry-down develops into a refined balsamic character reminiscent of aged cedar chests, with faint vanillic undertones that add warmth without sweetness. Its subtle power lies in how it bridges fresh and woody elements, making it particularly valuable in masculine and chypre compositions.
2D Molecular Structure
SMILES: COC(=O)[C@]1(C)CC[C@H](C)CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexanecarboxylic acid, 1,4-dimethyl-, methyl ester, cis- belongs to the class of cyclohexane carboxylate esters. The cis configuration of the 1,4-dimethyl groups creates unique steric constraints that influence both its volatility and odor characteristics. It’s typically synthesized through esterification of the corresponding carboxylic acid with methanol under acidic conditions. The compound demonstrates moderate stability in alkaline conditions but may hydrolyze over time in extreme pH environments.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as a woody-balsamic modifier |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds depth to woody accords |
Classic Accords
Tip: Use in trace amounts to enhance woody bases without overpowering floral heart notes.
Alternatives & Comparisons
Offers similar woody-diffusive properties with added floralcy, suitable when more lift is needed in the formula.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (Amendment 49).
RIFM Assessment
Not currently evaluated by RIFM – consider as new material with limited safety data.
Sustainability
As a fully synthetic material, this ester avoids natural resource depletion issues but requires petrochemical feedstocks. Production likely involves standard esterification processes with moderate energy requirements. Being used in small quantities, its environmental impact is limited to formulation stages rather than end-use.
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Ingredient Data Sheet
CAS 23059-38-3Physical Properties
| Molecular Weight | 170.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 209 °C🔬 EPA CompTox |
| Vapor Pressure | 0.4169 mmHg @ 25°C📊 OPERA |
| Flash Point | 71.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0344💻 Calculated |
| log Kp (skin permeability) | -1.751💻 Calculated |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.7 / 5💻 Calculated |
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.
Physicochemical Properties
DTXSID: DTXSID10885229
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.934 g/cm^3📊 OPERA |
| Boiling Point | 205.467 °C📊 OPERA |
| Melting Point | -4.047 °C📊 OPERA |
| Flash Point | 76.845 °C📊 OPERA |
| Refractive Index | 1.438 Dimensionless📊 OPERA |
| Molar Volume | 182.481 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.452 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.452 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.452 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.86 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.433 mmHg📊 OPERA |
| Viscosity | 3.425 cP📊 OPERA |
| Surface Tension | 28.938 dyn/cm📊 OPERA |
| Thermal Conductivity | 118.588 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 | 47.942 cm^3/mol📊 OPERA |
| Polarizability | 19.006 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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