1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexene-1-yl)-5-methyl-5-(1-methylpropyl)- (CAS 117933-89-8) — Green Top to middle Note Fragrance Ingredient
1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexene-1-yl)-5-methyl-5-(1-methylpropyl)-
CAS 117933-89-8
What Is 1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexene-1-yl)-5-methyl-5-(1-methylpropyl)-?
1,3-Dioxane derivatives are synthetic aroma chemicals used to enhance freshness in cleaning products and functional fragrances. This particular compound is valued for its ability to impart crisp, clean notes without being overpowering. These molecules are found in laundry detergents, fabric softeners, and some air fresheners where long-lasting freshness is desired. Their stability under various pH conditions makes them workhorses of household fragrance chemistry.
Safety Profile
USE WITH AWARENESSWhat Does 1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexene-1-yl)-5-methyl-5-(1-methylpropyl)- Smell Like?
This 1,3-dioxane derivative delivers a sharp, ozonic freshness reminiscent of mountain air after a thunderstorm. The initial burst has metallic edges that quickly round out into a clean linen character. As it dries down, subtle woody undertones emerge, creating an impression of sun-dried cotton sheets. The overall effect is functional rather than perfumery-grade, with good tenacity but limited complexity.
2D Molecular Structure
SMILES: CCC(C)C1(C)COC(OC1)C1CCC(C)=CC1C
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic compound belongs to the cyclic acetal class, specifically a dioxane derivative with a terpenoid side chain. The structure features a 1,3-dioxane core substituted with methyl and isobutyl groups, plus a dimethylcyclohexenyl moiety that contributes to its fresh character. Industrial synthesis typically involves acid-catalyzed condensation of appropriate diols with carbonyl compounds. The exact stereochemistry of the cyclohexene ring influences the odor profile, with cis/trans mixtures being common in commercial grades.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Solubility | Soluble in ethanol and glycols |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Provides clean laundry effects |
| Household Products | 0.1-1% | Up to 3% | Stable in alkaline formulations |
Classic Accords
Tip: Use with aldehydes to boost freshness without harshness.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific restrictions under current IFRA standards (Amendment 49).
RIFM Assessment
Not currently assessed by RIFM – treat as new chemical entity.
Sustainability
As a fully synthetic material, this compound avoids natural resource depletion but requires petrochemical feedstocks. Production energy varies by manufacturer. Biodegradability data is limited – recommend environmental fate studies before large-scale use.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 117933-89-8Physical Properties
| Molecular Weight | 266.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.4🔬 PubChem |
| Boiling Point | 336 °C🔬 EPA CompTox |
| Vapor Pressure | 12.001 mmHg @ 25°C📊 OPERA |
| Flash Point | 117 °C🔬 EPA CompTox |
| Involatility Index | 0.7925💻 Calculated |
| log Kp (skin permeability) | -1.201💻 Calculated |
| SMILES | CCC(C)C1(COC(OC1)C2CCC(=CC2C)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 RDKit |
| “Almost odorless, but develops a flower-wax- like odor in blends with lower boiling fra- grance materials.”📖 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: DTXSID3051595
Physical Properties
| Molecular Weight | 266.425 g/mol🔬 EPA CompTox |
| Density | 0.964 g/cm^3🔬 EPA CTX |
| Boiling Point | 314.302 °C📊 OPERA |
| Melting Point | -30 °C🔬 EPA CTX |
| Flash Point | 117 °C🔬 EPA CTX |
| Refractive Index | 1.466 Dimensionless📊 OPERA |
| Molar Volume | 286.953 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.918 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 5.328 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.328 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.41 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 12.001 mmHg🔬 EPA CTX |
| Viscosity | 10.198 cP📊 OPERA |
| Surface Tension | 29.03 dyn/cm📊 OPERA |
| Thermal Conductivity | 125.035 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 18.46 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 79.498 cm^3/mol📊 OPERA |
| Polarizability | 31.515 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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