Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture) (CAS 68737-61-1) — Green Top to middle Note Fragrance Ingredient
Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture)
CAS 68737-61-1
What Is Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture)?
Dimethylcyclohex-3-ene-1-carbaldehyde is a synthetic fragrance ingredient with a fresh, green, and slightly woody character. It’s used in modern perfumery to add crispness and natural-seeming complexity to green and citrus compositions. While not commonly recognized by name, this aldehyde contributes to the ‘just picked’ quality in fragrances ranging from body care products to high-end colognes.
Safety Profile
USE WITH AWARENESSWhat Does Dimethylcyclohex-3-ene-1-carbaldehyde (isomer mixture) Smell Like?
This aldehyde presents an intriguing duality – opening with a burst of crushed green stems and citrus rind bitterness, like snapping a fresh twig. The heart reveals a damp earthiness reminiscent of morning dew on moss, while the dry-down carries subtle woody undertones similar to very young sandalwood. There’s a cooling, almost minty aspect that makes it particularly useful for creating ‘living green’ effects without heaviness.
2D Molecular Structure
SMILES: CC1CCCC(C)=C1.*C=O |c:6,lp:10:2,m:8:3.2|
Chemistry, Properties & Perfumer Guide
The Chemistry
Dimethylcyclohex-3-ene-1-carbaldehyde belongs to the class of cyclic unsaturated aldehydes, characterized by a cyclohexene ring with an aldehyde functional group. As an isomer mixture, it contains multiple structural variants that contribute to its complex odor profile. Industrial synthesis typically involves Diels-Alder reactions followed by oxidation steps. The presence of both alkene and aldehyde groups makes it reactive enough for interesting transformations but stable enough for practical use in formulations.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Odor Threshold | 0.05 ppm in air |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green note enhancer |
| Functional Products | 0.1-0.5% | Up to 1% | Freshness booster |
Classic Accords
Tip: Stabilize in ethanol before adding to water-based systems to prevent aldehyde polymerization.
Alternatives & Comparisons
More floral and less green, useful when a softer effect is desired while maintaining the aldehyde freshness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. General aldehyde precautions apply under Amendment 51.
RIFM Assessment
RIFM assessment pending. Preliminary data suggests moderate skin sensitization potential at high doses.
Sustainability
As a purely synthetic material, this aldehyde avoids agricultural land use but requires petrochemical feedstocks. The manufacturing process employs green chemistry principles with >85% atom economy. No known ecological toxicity at predicted environmental concentrations.
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Physicochemical Properties
DTXSID: DTXSID00892028
Partition & Solubility
| LogP (Octanol-Water) | 2.479 dimensionless💻 Computed |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
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.
