Methoxycyclododecane (CAS 2986-54-1) — Woody Base Note Fragrance Ingredient
Methoxycyclododecane
CAS 2986-54-1
What Is Methoxycyclododecane?
Methoxycyclododecane is a synthetic fragrance ingredient primarily used in high-end perfumes and functional fragrances. It’s found in premium personal care products where a long-lasting woody-musk note is desired. This molecule contributes to the base notes of fragrances, adding depth and persistence to scent compositions.
Safety Profile
GENERALLY SAFEWhat Does Methoxycyclododecane Smell Like?
Methoxycyclododecane delivers a complex olfactory profile that evolves beautifully over time. It opens with a subtle metallic sheen reminiscent of cold stainless steel, quickly transitioning into a warm, woody heart with facets of aged oak barrels and polished mahogany. The dry-down reveals its true character – a persistent musky-amber foundation that lingers for hours, providing excellent fixative properties. There’s a faint sweetness reminiscent of dried coconut husk, balanced by an almost mineral-like dryness that prevents the scent from becoming cloying.
2D Molecular Structure
SMILES: COC1CCCCCCCCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
Methoxycyclododecane belongs to the class of alicyclic ethers, specifically a 12-membered cycloalkane with a methoxy substituent. Its synthesis typically involves the methoxylation of cyclododecane through various catalytic processes. The large ring structure contributes to its excellent stability and persistence in fragrance formulations. While not found in nature, its structural analogs occur in some wood and musk-derived materials. The molecule’s conformational flexibility allows it to interact with multiple olfactory receptors, creating its complex scent profile.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as fixative and base note |
| Functional Fragrances | 0.5-2% | Up to 3% | Provides longevity |
| Home Care | 0.1-1% | Up to 2% | Background note |
Classic Accords
Tip: Use to anchor citrus top notes in masculine fragrances.
Alternatives & Comparisons
Similar woody-musk character but with less sweetness and more pronounced dryness, useful for cleaner scent profiles.
Offers comparable muskiness with a softer, more floral-toned expression for delicate formulations.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
No specific RIFM assessment found for this material.
Sustainability
As a fully synthetic material, methoxycyclododecane doesn’t rely on natural resource extraction. Its production can be optimized for minimal environmental impact through green chemistry principles. However, like all synthetic musks, proper wastewater treatment is recommended to prevent potential bioaccumulation.
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Layer 3 · Practical
- Molecular Weight: 198.34 g/mol
- LogP (XLogP): 4.30
- IFRA: RESTRICTION
- cat_1: 0.0000%
- cat_10a: 0.0092%
- cat_10b: 0.1600%
- cat_11a: 0.0000%
- cat_11b: 0.0000%
- cat_12: 0.1800%
- cat_2: 0.0230%
- cat_3: 0.0015%
- cat_4: 0.4300%
- cat_5a: 0.0180%
- cat_5b: 0.0046%
- cat_5c: 0.0000%
- cat_5d: 0.0000%
- cat_6: 0.0000%
- cat_7a: 0.0120%
- cat_7b: 0.0120%
- cat_8: 0.0000%
- cat_9: 0.0260%
Ingredient Data Sheet
CAS 2986-54-1Physical Properties
| Molecular Weight | 198.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.3🔬 PubChem |
| Boiling Point | 269 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0593 mmHg @ 25°C📊 OPERA |
| Flash Point | 118 °C🔬 EPA CompTox |
| Involatility Index | 0.0045💻 Calculated |
| log Kp (skin permeability) | -0.857💻 Calculated |
| SMILES | COC1CCCCCCCCCCC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.7 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ether💻 RDKit |
| “for detergent per- CH~CH$)+l-C$H* fumes, soap perfumes, etc., where at times a CIZH=O = 186.34 “fresh-laundry”’ type of odor is desirable. by reacting Sodium cthoxide Fatty-oily, yet refreshing and “clean”’ odor with D@ bromide in Etlfyl alcoholic solu- of moderate tenacity.”📖 Arctander | |
Regulatory Status
| IFRA Listed | Yes — see IFRA Standards for category limits⚖️ IFRA 51 |
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: DTXSID1062758
Physical Properties
| Molecular Weight | 198.35 g/mol🔬 EPA CompTox |
| Density | 0.91 g/cm^3🔬 EPA CTX |
| Boiling Point | 269 °C🔬 EPA CTX |
| Melting Point | 8.7 °C🔬 EPA CTX |
| Flash Point | 118 °C🔬 EPA CTX |
| Refractive Index | 1.448 Dimensionless📊 OPERA |
| Molar Volume | 231.41 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.061 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 5.374 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.374 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.69 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.05 mmHg🔬 EPA CTX |
| Viscosity | 6.512 cP📊 OPERA |
| Surface Tension | 29.499 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.212 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 9.23 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 61.913 cm^3/mol📊 OPERA |
| Polarizability | 24.544 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.
