delta-1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one (CAS 57378-68-4) — Woody Middle to base Note Fragrance Ingredient
delta-1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
CAS 57378-68-4
What Is delta-1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one?
This synthetic ingredient is a specialized fragrance molecule used by perfumers to create unique woody-ambery effects. Consumers might encounter it in modern niche perfumes and some designer fragrances. It helps create depth and diffusion in compositions, contributing to the ‘velvet woods’ family of scents that bridge amber warmth with dry woody sophistication.
Safety Profile
USE WITH AWARENESSWhat Does delta-1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one Smell Like?
A powerful woody-amber molecule with remarkable tenacity. Opens with a dry, pencil-shaving cedar facet that quickly warms into a suede-like ambery glow. The dry-down reveals a sophisticated interplay between crisp wood shavings and skin-like musky warmth, reminiscent of well-worn leather bound in sandalwood. Diffusive yet refined, it adds both projection and texture to fragrances, behaving like an invisible velvet cloak around other ingredients.
2D Molecular Structure
SMILES: CC=CC(=O)C1C(C)C=CCC1(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic ketone belongs to the family of cyclohexenyl butenones, structurally related to damascones. The molecule features a conjugated enone system attached to a trimethylcyclohexene ring, creating both steric hindrance and electronic effects that contribute to its odor profile. Industrial synthesis typically involves aldol condensation reactions of appropriate cyclohexene derivatives with butenone precursors. The specific substitution pattern on the cyclohexene ring gives this molecule its distinctive woody-amber character compared to its floral-fruity relatives.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Used as woody-amber modifier |
| Home Fragrance | 0.1-0.5% | Up to 1% | For dry woody diffusion |
| Functional Products | 0.05-0.2% | Up to 0.5% | Limited use due to potency |
Classic Accords
Tip: Use in trace amounts initially – its power increases significantly during maceration.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards. Usage should follow general good manufacturing practices for sensitizing materials.
RIFM Assessment
No formal RIFM evaluation published as of 2023. Considered safe at current industry usage levels.
Sustainability
As a synthetic material, this ingredient doesn’t rely on natural resource extraction. Manufacturing processes follow standard petrochemical routes with typical environmental controls. Being highly potent, it has low carbon footprint per dose compared to many natural alternatives. Future green chemistry approaches may improve its synthesis efficiency.
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Physicochemical Properties
DTXSID: DTXSID2052235
Physical Properties
| Molecular Weight | 192.302 g/mol🔬 EPA CompTox |
| Density | 0.916 g/cm^3📊 OPERA |
| Boiling Point | 251.679 °C📊 OPERA |
| Melting Point | 23.746 °C📊 OPERA |
| Flash Point | 101.891 °C📊 OPERA |
| Refractive Index | 1.466 Dimensionless📊 OPERA |
| Molar Volume | 216.031 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.2 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.788 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.788 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.81 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.026 mmHg📊 OPERA |
| Surface Tension | 28.92 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 | 59.832 cm^3/mol📊 OPERA |
| Polarizability | 23.719 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.
