Cyclohexanecarboxylic acid (CAS 98-89-5) — Woody Base Note Fragrance Ingredient
Cyclohexanecarboxylic acid
CAS 98-89-5
What Is Cyclohexanecarboxylic acid?
Cyclohexanecarboxylic acid is a synthetic fragrance ingredient primarily used in industrial and functional fragrance applications. It’s rarely found in consumer products but may appear in some cleaning agents or air fresheners. This molecule serves as a building block for more complex fragrance chemicals. Its importance lies in its role as a precursor for esters and other derivatives that carry more pronounced olfactory characteristics.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexanecarboxylic acid Smell Like?
Cyclohexanecarboxylic acid possesses a faint, waxy odor with subtle cheesy undertones. The scent profile is relatively neutral compared to its ester derivatives, presenting a clean chemical character that lacks strong top notes or evolution. In dilution, it may reveal a slightly fatty, soap-like quality reminiscent of simple carboxylic acids.
2D Molecular Structure
SMILES: OC(=O)C1CCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexanecarboxylic acid belongs to the class of alicyclic carboxylic acids. It’s produced through hydrogenation of benzoic acid or oxidation of cyclohexane. The molecule features a carboxyl group attached to a cyclohexane ring, creating a stable structure that serves as an intermediate for various fragrance chemicals. While not chiral itself, it can be used to create chiral derivatives important in perfumery.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrance | 0.1-1% | Up to 3% | Precursor role |
| Cleaning Products | 0.05-0.5% | Up to 2% | Neutral carrier |
Classic Accords
Tip: Primarily used as a chemical intermediate rather than direct fragrance material.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA
RIFM Assessment
No specific RIFM assessment found for direct use.
Sustainability
As a synthetic material, cyclohexanecarboxylic acid is produced from petrochemical feedstocks. Its environmental impact is primarily tied to manufacturing processes rather than end-use. Being an intermediate rather than final product, its carbon footprint is distributed across derivative materials.
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Physicochemical Properties
DTXSID: DTXSID8059180
Physical Properties
| Molecular Weight | 128.171 g/mol🔬 EPA CompTox |
| Density | 1.032 g/cm^3🔬 EPA CTX |
| Boiling Point | 232.5 °C🔬 EPA CTX |
| Melting Point | 31.054 °C🔬 EPA CTX |
| Flash Point | 107.05 °C🔬 EPA CTX |
| Refractive Index | 1.481 Dimensionless📊 OPERA |
| Molar Volume | 118.703 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.96 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.339 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -0.428 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.88 Log10 unitless📊 OPERA |
| Water Solubility | 0.036 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.03 mmHg🔬 EPA CTX |
| Viscosity | 8.424 cP📊 OPERA |
| Surface Tension | 35.888 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.615 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 37.3 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 33.778 cm^3/mol📊 OPERA |
| Polarizability | 13.391 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.
