3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- (CAS 762300-77-6) — Green Middle Note Fragrance Ingredient
3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)-
CAS 762300-77-6
What Is 3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)-?
This synthetic fragrance ingredient is a specialized chemical used in modern perfumery. It’s found in some niche and avant-garde fragrances that push olfactory boundaries. While not commonly encountered by most consumers, it represents perfumers’ ongoing innovation in creating novel scent profiles that challenge traditional fragrance categories.
Safety Profile
PROFESSIONAL USEWhat Does 3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- Smell Like?
This synthetic molecule offers a bold, unconventional character with sharp green-woody facets that evolve into a metallic-amber drydown. The initial burst carries a pungent, almost electrical quality reminiscent of ozone-charged air before thunderstorms. As it settles, it reveals a peculiar duality – simultaneously crisp like fractured minerals and warm like sun-baked resins. The drydown lingers with an intriguing mineralic musk that feels both ancient and futuristic.
2D Molecular Structure
SMILES: C[C@H]1CC[C@H](C)C(C)(C)C1\C=C\C(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Buten-2-one, 4-(2,2,3,6-tetramethylcyclohexyl)- is a synthetic ketone derivative with a complex cyclohexyl backbone. Its structure suggests potential chirality due to multiple asymmetric centers in the tetramethylcyclohexyl moiety. The molecule combines an α,β-unsaturated ketone functionality with a bulky hydrocarbon domain, creating unique electronic and steric properties. Industrial synthesis likely involves multi-step routes including alkylation reactions and selective oxidations to install the conjugated enone system.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as bold accent note |
| Functional Fragrance | Not used | N/A | Too unconventional for mass markets |
| Niche Perfumery | 0.5-2% | Up to 3% | Experimental compositions only |
Classic Accords
Tip: Use sparingly in modernist compositions where shock value is desired.
Alternatives & Comparisons
Offers similar woody-amber qualities without the sharp metallic edge, making it more versatile for mainstream applications.
Provides a smoother woody-amber alternative with better blending properties for conventional fragrances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Limited usage data available.
RIFM Assessment
No RIFM safety assessment currently available for this material.
Sustainability
As a synthetic material, production involves petrochemical feedstocks with standard industrial environmental impacts. No known renewable production routes exist currently. The specialized nature of this material means production volumes are low, limiting its overall ecological footprint compared to high-volume fragrance ingredients.
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Ingredient Data Sheet
CAS 762300-77-6Physical 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 | 117.5 °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: DTXSID301373792
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.
