3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- (CAS 54992-90-4) — Woody Middle to Base Note Fragrance Ingredient
3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)-
CAS 54992-90-4
What Is 3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)-?
3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- is a synthetic fragrance ingredient used in fine fragrances and personal care products. It contributes a woody, amber-like character to scent compositions. This molecule is valued for its ability to enhance longevity and add depth to fragrance blends, making it a subtle but important component in many perfumes.
Safety Profile
USE WITH AWARENESSWhat Does 3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- Smell Like?
This molecule offers a complex olfactory profile, starting with a sharp, slightly green top note that evolves into a warm, woody heart. The dry-down reveals a subtle amber-like sweetness with a hint of musk, making it versatile for both masculine and feminine fragrances. Its evolution on the skin is smooth, transitioning seamlessly from fresh to deep nuances.
2D Molecular Structure
SMILES: CC1CCC(C)C(C)(C)C1C=CC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- is a synthetic ketone with a woody-amber odor profile. It is typically synthesized through alkylation reactions involving cyclic ketones. The molecule’s structure allows for good stability in formulations, contributing to its longevity in fragrance applications. Its synthetic origin ensures consistency in odor profile across batches.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds depth and longevity |
| Personal Care | 0.5-1% | Up to 2% | Used for its stable odor profile |
Classic Accords
Tip: Use in small concentrations to avoid overpowering the blend.
Alternatives & Comparisons
A more widely used synthetic amber with similar woody characteristics but less greenness.
Provides a cleaner, more transparent amber note without the green undertones.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently apply.
RIFM Assessment
Under review by RIFM for comprehensive safety assessment.
Sustainability
As a synthetic molecule, it is produced in controlled environments with minimal environmental impact. Its consistent quality reduces the need for natural resource extraction, aligning with sustainable fragrance development goals.
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References
- PubChem Compound Summary for 3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 54992-90-4Physical Properties
| Molecular Weight | 208.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.1🔬 PubChem |
| Boiling Point | 243 °C🔬 EPA CompTox |
| Vapor Pressure | 0.049 mmHg @ 25°C📊 OPERA |
| Flash Point | 101.2 °C🔬 EPA CompTox |
| Involatility Index | 0.0037💻 Calculated |
| log Kp (skin permeability) | -1.06💻 Calculated |
| SMILES | CC1CCC(C(C1C=CC(=O)C)(C)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketonealkene💻 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: DTXSID00886124
Physical Properties
| Molecular Weight | 208.345 g/mol🔬 EPA CompTox |
| Density | 0.882 g/cm^3📊 OPERA |
| Boiling Point | 253.578 °C📊 OPERA |
| Melting Point | 23.541 °C📊 OPERA |
| Flash Point | 109.365 °C📊 OPERA |
| Refractive Index | 1.482 Dimensionless📊 OPERA |
| Molar Volume | 234.364 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.737 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.737 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.737 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.35 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.022 mmHg📊 OPERA |
| Surface Tension | 29.3 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 | 66.816 cm^3/mol📊 OPERA |
| Polarizability | 26.488 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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