1-(4-Methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)ethan-1-one (CAS 16556-48-2) — Woody Middle to Base Note Fragrance Ingredient
1-(4-Methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)ethan-1-one
CAS 16556-48-2
What Is 1-(4-Methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)ethan-1-one?
This synthetic fragrance ingredient is a complex cyclohexenyl compound used in niche perfumery. It’s found in modern woody and amber compositions. The ingredient contributes a subtle, sophisticated character to fragrances, blending well with both natural and synthetic materials to create unique scent profiles.
Safety Profile
GENERALLY SAFEWhat Does 1-(4-Methoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)ethan-1-one Smell Like?
This molecule presents a refined woody-amber character with subtle powdery facets. The initial impression suggests polished cedarwood with a faint metallic edge, evolving into a smooth, slightly vanillic dry-down. There’s a whisper of dried herbs in the background, making it particularly useful for adding depth to modern amber accords without overwhelming other components. The scent lingers close to skin with excellent tenacity.
2D Molecular Structure
SMILES: COC1=CC(C)(C)C(C(C)=O)C(C)(C)C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic molecule belongs to the cyclohexenyl ketone class, featuring a methoxy group and tetramethyl substitution pattern that influences its conformational stability. The compound is produced through alkylation and acetylation reactions of substituted cyclohexene precursors. Its rigid structure contributes to its olfactory persistence while the methoxy group provides subtle sweet-woody nuances.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Woody-amber base note |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Background modifier |
Classic Accords
Tip: Use as a bridge between woody and amber notes to enhance diffusion.
Alternatives & Comparisons
Similar woody-amber profile with more pronounced powdery facets, useful when greater lift is needed.
For a cleaner amber character without the woody nuances of the original molecule.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM assessment currently available for this material.
Sustainability
As a synthetic material, this compound is produced through controlled chemical processes with relatively low environmental impact compared to natural alternatives. The manufacturing process allows for consistent quality and reduces pressure on natural resources. However, like all synthetic materials, petrochemical feedstock sourcing remains an environmental consideration.
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Ingredient Data Sheet
CAS 16556-48-2Physical Properties
| Molecular Weight | 210.31 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 241 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0912 mmHg @ 25°C📊 OPERA |
| Flash Point | 102.3 °C🔬 EPA CompTox |
| Involatility Index | 0.0068💻 Calculated |
| log Kp (skin permeability) | -1.995💻 Calculated |
| SMILES | CC(=O)C1C(CC(=CC1(C)C)OC)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketoneetheralkene💻 RDKit |
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: DTXSID00864689
Physical Properties
| Molecular Weight | 210.317 g/mol🔬 EPA CompTox |
| Density | 0.931 g/cm^3📊 OPERA |
| Boiling Point | 254.357 °C📊 OPERA |
| Melting Point | 40.122 °C📊 OPERA |
| Flash Point | 98.255 °C📊 OPERA |
| Refractive Index | 1.467 Dimensionless📊 OPERA |
| Molar Volume | 222.477 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.004 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.004 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.004 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.13 Log10 unitless📊 OPERA |
| Water Solubility | 0.004 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.04 mmHg📊 OPERA |
| Surface Tension | 29.413 dyn/cm📊 OPERA |
| Thermal Conductivity | 121.467 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 61.721 cm^3/mol📊 OPERA |
| Polarizability | 24.468 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.
