1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- (CAS 68555-94-2) — Woody Base Note Fragrance Ingredient
1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)-
CAS 68555-94-2
What Is 1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)-?
1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- is a synthetic fragrance ingredient used to add woody and spicy notes to perfumes. It is typically found in niche fragrances and high-end perfumery. This molecule is valued for its ability to enhance complexity and depth in fragrance compositions, making it a favorite among perfumers for creating sophisticated scents.
Safety Profile
USE WITH AWARENESSWhat Does 1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- Smell Like?
This molecule offers a rich, woody aroma with hints of spice and a slightly smoky undertone. It evolves on the skin, starting with a sharp, almost peppery top note that mellows into a warm, resinous heart. The dry-down reveals a lingering, earthy depth reminiscent of aged woods and amber.
2D Molecular Structure
SMILES: CCC(=O)C(C)=CC1=C(C)CCCC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- is a synthetic ketone with a complex structure. It is typically synthesized through condensation reactions involving cyclohexenyl derivatives. The molecule’s woody-spicy character is attributed to its cyclic structure and methyl substitutions, which influence its volatility and olfactory properties.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used for depth and warmth |
| Home Fragrance | 0.5-2% | Up to 3% | Adds woody complexity |
Classic Accords
Tip: Use sparingly to avoid overpowering other notes.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. Use within standard guidelines for ketones.
EU Allergen Declaration
Not listed as an EU allergen.
GHS Classification
RIFM Assessment
RIFM assessment pending. Limited data available.
Sustainability
Synthesized from petrochemical precursors. No known significant environmental impact at current usage levels.
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References
- PubChem Compound Summary for 1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexenyl)- PubChem CID: N/A
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68555-94-2Physical Properties
| Molecular Weight | 220.35 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.8🔬 PubChem |
| Boiling Point | 294 °C🔬 EPA CompTox |
| Vapor Pressure | 0.1148 mmHg @ 25°C📊 OPERA |
| Flash Point | 140 °C🔬 EPA CompTox |
| Involatility Index | 0.0083💻 Calculated |
| log Kp (skin permeability) | -1.346💻 Calculated |
| SMILES | CCC(=O)C(=CC1C(=CCCC1(C)C)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketonealkene💻 RDKit |
| “The odor varies according to isomer ratio, but can generally be classified as warm, Violet-like, sweet, yet somewhat powdery and very tenacious.”📖 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: DTXSID70890990
Physical Properties
| Molecular Weight | 220.356 g/mol🔬 EPA CompTox |
| Density | 0.919 g/cm^3📊 OPERA |
| Boiling Point | 299.822 °C📊 OPERA |
| Melting Point | 51.821 °C📊 OPERA |
| Flash Point | 128.241 °C📊 OPERA |
| Refractive Index | 1.511 Dimensionless📊 OPERA |
| Molar Volume | 236.466 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.521 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.521 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.521 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.45 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.04 mmHg📊 OPERA |
| Surface Tension | 32.587 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 70.812 cm^3/mol📊 OPERA |
| Polarizability | 28.072 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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