3,3,5-Trimethylcyclohexyl acetate (CAS 67859-96-5) — Woody Top to middle Note Fragrance Ingredient
3,3,5-Trimethylcyclohexyl acetate
CAS 67859-96-5
What Is 3,3,5-Trimethylcyclohexyl acetate?
3,3,5-Trimethylcyclohexyl acetate is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes a fresh, woody aroma often found in masculine fragrances and aftershaves. This molecule matters because it adds modern crispness to traditional woody scents, helping create contemporary interpretations of classic fragrance families.
Safety Profile
GENERALLY SAFEWhat Does 3,3,5-Trimethylcyclohexyl acetate Smell Like?
Opens with a brisk, pine-like freshness reminiscent of alpine forests after rain. The initial sharpness quickly settles into a refined woody heart with subtle camphoraceous undertones. Dry-down reveals a clean, slightly sweet cedar character that lingers close to the skin. Unlike heavier woods, it maintains an airy quality – like sun-dried timber rather than dense forest undergrowth.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modern woody counterpoint to ambroxan, adding crispness to the fragrance’s metallic freshness while maintaining masculine woody depth.
Provides transparent woody notes that complement the citrus-amber structure without overwhelming the delicate balance.
2D Molecular Structure
SMILES: CC1CC(CC(C)(C)C1)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
A synthetic acetate ester derived from hydrogenated isophorone. The cyclohexyl structure provides stability while the acetate group contributes volatility. Typically produced through catalytic hydrogenation followed by esterification. The trimethyl substitution pattern creates steric hindrance that influences both odor characteristics and chemical reactivity.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Strength | Medium |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Woody freshness booster |
| Functional Fragrance | 0.5-2% | Up to 5% | Clean masculine notes |
Classic Accords
Tip: Use to lighten heavy woody bases without losing masculine character.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions
RIFM Assessment
Considered safe at current usage levels based on structural analogs.
Sustainability
Synthetic production avoids natural resource depletion. Manufacturing typically uses petrochemical feedstocks, though bio-based routes are being explored. Readily biodegradable due to ester functionality.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 67859-96-5Physical Properties
| Molecular Weight | 184.27 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 216 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1862 mmHg @ 25°C📊 OPERA |
| Flash Point | 81.5 °C🔬 EPA CompTox |
| Involatility Index | 0.0148💻 Calculated |
| log Kp (skin permeability) | -1.552💻 Calculated |
| SMILES | CC1CC(CC(C1)(C)C)OC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 1.4 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruityherbalmintyrosesweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “The material is NOTE: Do not confuse with: Trimethyl hexyl capable of adding life to herbaceous frag- acetate (see monograph). rances, sweetness and depth to Fougeres and various types of non-floral fragrances. in Mint types, provided the use of these Mild, sweet-minty, herbaceous odor of materials became officially approved.”📖 Arctander | |
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: DTXSID30867365
Physical Properties
| Molecular Weight | 184.279 g/mol🔬 EPA CompTox |
| Density | 0.927 g/cm^3📊 OPERA |
| Boiling Point | 215.614 °C📊 OPERA |
| Melting Point | 10.94 °C📊 OPERA |
| Flash Point | 81.18 °C📊 OPERA |
| Refractive Index | 1.449 Dimensionless📊 OPERA |
| Molar Volume | 196.724 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.041 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.041 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.041 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.06 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.161 mmHg📊 OPERA |
| Viscosity | 4.12 cP📊 OPERA |
| Surface Tension | 29.394 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.193 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 | 52.749 cm^3/mol📊 OPERA |
| Polarizability | 20.911 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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