3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one (CAS 67801-29-0) — Woody Middle to base Note Fragrance Ingredient
3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
CAS 67801-29-0
What Is 3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one?
3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one is a synthetic fragrance ingredient primarily used in fine perfumery. Consumers encounter it as a subtle woody-amber nuance in modern fragrances. This molecule contributes to creating warm, sophisticated accords, often enhancing longevity and diffusion in compositions where natural materials might be restricted or unstable.
Safety Profile
USE WITH AWARENESSWhat Does 3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one Smell Like?
This synthetic amber material unfolds with an initial woody-dry character reminiscent of sun-baked driftwood, evolving into a complex heart with subtle fruity undertones. The dry-down reveals a clean, musky-amber foundation with exceptional tenacity. It behaves like a molecular bridge between traditional woody ambers and modern musks, offering diffusive power without overwhelming sweetness.
2D Molecular Structure
SMILES: CC1CC(C)=CC(C)C1C=C(C)C(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
A synthetic terpenoid ketone with a complex bicyclic structure, this molecule is designed to mimic natural ambergris notes while offering superior stability. Produced through Diels-Alder reactions involving isoprene derivatives, its stereochemistry creates multiple chiral centers that influence odor characteristics. The trimethylcyclohexene ring system provides both volatility control and olfactory persistence.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Weight | ~220 g/mol (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Amber-modifier in modern chypres |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Diffusion enhancer in detergents |
Classic Accords
Tip: Use with citrus top notes to prevent excessive dryness in the dry-down.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (Amendment 49).
RIFM Assessment
RIFM evaluation ongoing – preliminary data suggests safe use at current industry levels.
Sustainability
As a purely synthetic material, this compound avoids the ecological pressures associated with natural ambergris sourcing. Modern production methods optimize atom economy and reduce solvent waste compared to earlier synthetic routes to similar molecules.
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Physicochemical Properties
DTXSID: DTXSID60867338
Physical Properties
| Molecular Weight | 206.329 g/mol🔬 EPA CompTox |
| Density | 0.911 g/cm^3📊 OPERA |
| Boiling Point | 277.25 °C📊 OPERA |
| Melting Point | 35.525 °C📊 OPERA |
| Flash Point | 113.018 °C📊 OPERA |
| Refractive Index | 1.505 Dimensionless📊 OPERA |
| Molar Volume | 223.535 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.29 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.29 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.29 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.045 mmHg📊 OPERA |
| Surface Tension | 31.574 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 | 66.278 cm^3/mol📊 OPERA |
| Polarizability | 26.275 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.
