3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)- (CAS 79-68-5) — Woody Base Note Fragrance Ingredient
3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-
CAS 79-68-5
What Is 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-?
3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)- is a synthetic fragrance ingredient used in modern perfumery for its woody, ambery character. It’s found in niche fragrances and specialty scented products. This molecule offers perfumers a unique balance between natural woody tones and synthetic precision, making it valuable for creating complex accords.
Safety Profile
GENERALLY SAFEWhat Does 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)- Smell Like?
This synthetic molecule delivers a sophisticated woody-amber profile with subtle marine undertones. The initial impression is dry and slightly resinous, like sun-bleached driftwood, evolving into a warm, skin-like muskiness. Over time, it reveals a delicate sweetness reminiscent of dried coconut husks, with exceptional tenacity on the skin.
2D Molecular Structure
SMILES: CC1CCC(=C)C(C=CC(C)=O)C1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
As a synthetic ketone, this molecule belongs to the family of cyclic terpenoids. Its structure features a trimethylcyclohexyl group that contributes to its woody character, while the butenone moiety adds complexity. Industrially produced through controlled organic synthesis, it offers consistent quality without natural variation concerns.
Physical & Chemical Properties
| Molecular Weight | Not publicly available |
|---|---|
| Boiling Point | Not publicly available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used for woody-amber foundation |
| Functional Fragrances | 0.5-2% | Up to 3% | Provides long-lasting woody notes |
Classic Accords
Tip: Use with other woody materials to enhance diffusion and longevity.
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
No specific RIFM assessment found for this compound.
Sustainability
As a synthetic material, its production avoids natural resource depletion. However, energy-intensive synthesis requires responsible manufacturing practices. The consistent quality reduces waste compared to natural alternatives.
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Physicochemical Properties
DTXSID: DTXSID60861639
Physical Properties
| Molecular Weight | 206.329 g/mol🔬 EPA CompTox |
| Density | 0.904 g/cm^3📊 OPERA |
| Boiling Point | 269.441 °C📊 OPERA |
| Melting Point | 30.043 °C📊 OPERA |
| Flash Point | 112.49 °C📊 OPERA |
| Refractive Index | 1.476 Dimensionless📊 OPERA |
| Molar Volume | 228.09 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.262 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.262 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.262 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.33 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.021 mmHg📊 OPERA |
| Surface Tension | 30.784 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 64.35 cm^3/mol📊 OPERA |
| Polarizability | 25.51 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.
