5-Methyl-5-propyl-2-(1-methylbutyl)-1,3-dioxan (CAS 80480-24-6) — Woody Base Note Fragrance Ingredient
5-Methyl-5-propyl-2-(1-methylbutyl)-1,3-dioxan
CAS 80480-24-6
What Is 5-Methyl-5-propyl-2-(1-methylbutyl)-1,3-dioxan?
5-Methyl-5-propyl-2-(1-methylbutyl)-1,3-dioxan is a synthetic fragrance compound used in perfumery to add woody, earthy nuances. Consumers might encounter it in niche fragrances where complex woody accords are desired. While not a household name, this ingredient matters because it helps perfumers create sophisticated, long-lasting woody bases that evolve beautifully on skin over time.
Safety Profile
USE WITH AWARENESSWhat Does 5-Methyl-5-propyl-2-(1-methylbutyl)-1,3-dioxan Smell Like?
This dioxane derivative unfolds with an intriguing duality – initially presenting a crisp, almost camphoraceous woodiness that gradually softens into a warm, slightly sweetened earthy core. Like aged timber polished with beeswax, it carries both structural firmness and tactile warmth. The dry-down reveals subtle leathery undertones, making it particularly valuable for masculine accords where it provides tenacity without heaviness. A chameleonic material that amplifies sandalwood notes while rounding out sharper woody aromachemicals.
2D Molecular Structure
SMILES: CCCC(C)C1OCC(C)(CCC)CO1
Chemistry, Properties & Perfumer Guide
The Chemistry
As a 1,3-dioxane derivative, this molecule features a six-membered ring with two oxygen atoms at positions 1 and 3, creating structural stability while maintaining sufficient volatility for fragrance applications. The propyl and butyl side chains contribute to its woody character while influencing vapor pressure. Synthesized through acid-catalyzed condensation reactions between appropriate aldehydes and diols, this material exemplifies how subtle structural modifications to heterocyclic compounds can yield novel odor profiles. The stereochemistry of the methylbutyl substituent likely creates multiple diastereomers with slightly different olfactory characteristics.
Physical & Chemical Properties
| State | Liquid (predicted) |
|---|---|
| Molecular Class | Cyclic acetal |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Woody base note enhancer |
| Home Care | 0.1-0.5% | Up to 1% | Long-lasting woody nuance |
Classic Accords
Tip: Use with ionones to create a smooth transition between woody and floral notes.
Alternatives & Comparisons
For more pronounced woody-amberic character with similar stability but greater diffusion.
When a cleaner, more transparent woody note is desired without the earthy facets.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Not evaluated under latest amendment.
RIFM Assessment
Not currently evaluated by RIFM. Recommended to follow general precautions for cyclic ethers.
Sustainability
As a fully synthetic material, this compound avoids any natural resource pressures. However, its production requires petrochemical feedstocks and energy-intensive processes typical of specialty chemicals. The heterocyclic structure suggests potential for improved biodegradability compared to purely hydrocarbon musks, though specific ecotoxicology data is lacking.
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Ingredient Data Sheet
CAS 80480-24-6Physical Properties
| Molecular Weight | 214.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.2🔬 PubChem |
| Boiling Point | 246 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0253 mmHg @ 25°C📊 OPERA |
| Flash Point | 99 °C🔬 EPA CompTox |
| Involatility Index | 0.0019💻 Calculated |
| log Kp (skin permeability) | -1.025💻 Calculated |
| SMILES | CCCC(C)C1OCC(CO1)(C)CCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | balsamicwoody• leffingwell |
| Functional Groups | ether💻 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: DTXSID70868578
Physical Properties
| Molecular Weight | 214.349 g/mol🔬 EPA CompTox |
| Density | 0.895 g/cm^3🔬 EPA CTX |
| Boiling Point | 246 °C🔬 EPA CTX |
| Melting Point | -11.943 °C📊 OPERA |
| Flash Point | 99 °C🔬 EPA CTX |
| Refractive Index | 1.428 Dimensionless📊 OPERA |
| Molar Volume | 246.165 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.745 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.511 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.511 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.13 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.032 mmHg🔬 EPA CTX |
| Viscosity | 5.694 cP📊 OPERA |
| Surface Tension | 26.071 dyn/cm📊 OPERA |
| Thermal Conductivity | 122.731 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 63.361 cm^3/mol📊 OPERA |
| Polarizability | 25.118 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.
