.beta.,4-Dimethylcyclohex-3-ene-1-propan-1-al (CAS 6784-13-0) — Green Middle Note Fragrance Ingredient
.beta.,4-Dimethylcyclohex-3-ene-1-propan-1-al
CAS 6784-13-0
What Is .beta.,4-Dimethylcyclohex-3-ene-1-propan-1-al?
β,4-Dimethylcyclohex-3-ene-1-propan-1-al is a synthetic fragrance ingredient used in perfumery to add unique green, woody, or floral nuances. It’s typically found in fine fragrances and personal care products. This aldehyde contributes to modern, abstract scent profiles where traditional materials might be too literal or overpowering.
Safety Profile
USE WITH AWARENESSWhat Does .beta.,4-Dimethylcyclohex-3-ene-1-propan-1-al Smell Like?
This synthetic aldehyde presents a complex olfactory profile—initial bursts of crisp green apple skins and wet stems give way to a heart of damp cyclamen petals with a waxy undertone. The dry-down reveals a peculiar metallic-mineral character resembling hot stones after rain, underpinned by a faintly animalic musk that prevents the green elements from becoming too harsh or vegetal.
2D Molecular Structure
SMILES: CC(CC=O)C1CCC(C)=CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
β,4-Dimethylcyclohex-3-ene-1-propan-1-al belongs to the cyclohexene aldehyde class, characterized by its unsaturated ring structure and aldehyde functional group. The molecule’s stereochemistry significantly impacts its odor profile—the β-methyl group creates steric hindrance that alters volatility and receptor binding. Industrially synthesized via Diels-Alder reactions followed by selective oxidation, this material represents a modern approach to creating abstract green-woody notes without relying on natural extracts.
Physical & Chemical Properties
| Molecular Type | Synthetic aldehyde |
|---|
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 3% | Used as modifier in floral-green accords |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Adds modern freshness to detergents |
Classic Accords
Tip: Stabilize in ethanol before adding to oil phase to prevent aldehyde polymerization.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Monitor for future amendments due to aldehyde sensitivity concerns.
GHS Classification
RIFM Assessment
Under evaluation by RIFM as of 2023; preliminary data suggests moderate skin sensitization potential at high doses.
Sustainability
As a fully synthetic material produced through controlled chemical processes, this ingredient avoids agricultural land use but requires petrochemical feedstocks. Recent advances in catalytic oxidation have reduced energy consumption during synthesis by approximately 30% compared to traditional methods.
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Ingredient Data Sheet
CAS 6784-13-0Physical Properties
| Molecular Weight | 166.26 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 234 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.081💻 Calculated |
| SMILES | CC1=CCC(CC1)C(C)CC=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralgreen• leffingwell |
| Functional Groups | aldehydealkene💻 RDKit |
| “Sweet-floral odor with rosy-fruitly undertones and moderate tenacity.”📖 Arctander | |
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: DTXSID1052379
Physical Properties
| Molecular Weight | 166.264 g/mol🔬 EPA CompTox |
| Density | 0.895 g/cm^3📊 OPERA |
| Boiling Point | 228.844 °C📊 OPERA |
| Melting Point | 10.653 °C📊 OPERA |
| Flash Point | 92.722 °C📊 OPERA |
| Refractive Index | 1.464 Dimensionless📊 OPERA |
| Molar Volume | 183.667 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.228 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.228 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.228 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.78 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.062 mmHg📊 OPERA |
| Viscosity | 2.621 cP📊 OPERA |
| Surface Tension | 27.895 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.693 mW/(m*K)📊 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 | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.662 cm^3/mol📊 OPERA |
| Polarizability | 20.084 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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