2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one (CAS 84642-57-9) — Woody Heart to base Note Fragrance Ingredient
2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one
CAS 84642-57-9
What Is 2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one?
2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one is a synthetic fragrance ingredient used in fine perfumery. It’s typically found in modern floral and woody fragrances, often as a subtle modifier. This molecule adds depth and complexity to fragrance compositions, helping to create sophisticated scent profiles that evolve beautifully on the skin.
Safety Profile
GENERALLY SAFEWhat Does 2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one Smell Like?
This synthetic molecule offers a complex olfactory profile with woody, slightly floral, and musky facets. It opens with a subtle woody-green character that evolves into a warm, slightly powdery heart. The dry-down reveals a soft muskiness with faint floral undertones, making it an excellent blender for modern floral compositions. Its behavior on skin is subtle but persistent, adding depth without overpowering other notes.
2D Molecular Structure
SMILES: CC1CC(CC(=O)C2CCCC2=O)CC(C)(C)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-[(3,3,5-Trimethylcyclohexyl)acetyl]cyclopentan-1-one belongs to the class of cyclic ketones with complex alkyl substitutions. The molecule features a cyclopentanone core with a 3,3,5-trimethylcyclohexylacetyl substituent, creating a unique spatial arrangement that contributes to its olfactory properties. Synthesis typically involves Friedel-Crafts acylation or similar electrophilic aromatic substitution reactions, followed by careful purification to achieve the desired olfactory quality.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Used as a modifier and blender |
| Functional Fragrance | 0.5-2% | Up to 3% | Adds depth to functional products |
Classic Accords
Tip: Use in trace amounts to add complexity without dominating the composition.
Alternatives & Comparisons
Provides woody-ambery facets with better stability in functional products.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA.
RIFM Assessment
No specific RIFM assessment found for this material.
Sustainability
As a synthetic material, this ingredient avoids natural resource depletion. However, its production requires petrochemical feedstocks and energy-intensive processes. Responsible manufacturers should implement green chemistry principles to minimize environmental impact during synthesis.
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Physicochemical Properties
DTXSID: DTXSID40868823
Physical Properties
| Molecular Weight | 250.382 g/mol🔬 EPA CompTox |
| Density | 0.991 g/cm^3📊 OPERA |
| Boiling Point | 318.759 °C📊 OPERA |
| Melting Point | 99.701 °C📊 OPERA |
| Flash Point | 143.957 °C📊 OPERA |
| Refractive Index | 1.472 Dimensionless📊 OPERA |
| Molar Volume | 257.346 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.579 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.579 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.579 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.21 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 11.493 cP📊 OPERA |
| Surface Tension | 32.687 dyn/cm📊 OPERA |
| Thermal Conductivity | 127.724 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 34.14 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 72.106 cm^3/mol📊 OPERA |
| Polarizability | 28.585 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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