1,5-Cyclododecadiene, 9-methoxy-1,6,10-trimethyl- (CAS 900779-74-0) — Woody Middle to base Note Fragrance Ingredient
1,_5-_Cyclododecadiene, 9-_methoxy-_1,_6,_10-_trimethyl-
CAS 900779-74-0
What Is 1,_5-_Cyclododecadiene, 9-_methoxy-_1,_6,_10-_trimethyl-?
This synthetic fragrance molecule is a specialized ingredient used by perfumers to create unique olfactory effects. It’s not commonly encountered in everyday products but may appear in niche or artistic fragrances. As a designer molecule, it offers perfumers precise control over scent profiles, allowing creation of novel accords that can’t be achieved with natural materials alone. Its complex structure enables subtle interactions with other fragrance components.
Safety Profile
PROFESSIONAL USEWhat Does 1,_5-_Cyclododecadiene, 9-_methoxy-_1,_6,_10-_trimethyl- Smell Like?
This complex cyclic compound presents a multifaceted olfactory profile. Initial impressions suggest a sophisticated woody-amber character with subtle metallic nuances. As it develops, there’s an intriguing interplay between warm spice and cool mineral aspects. The dry-down reveals a persistent leather-like quality with faint floral undertones. The methoxy group contributes a delicate ethereal lift, while the trimethyl substitution provides structural depth. A chameleonic material that behaves differently in various fragrance matrices, sometimes amplifying sweetness, other times enhancing dry woody facets.
2D Molecular Structure
SMILES: COC1CC\C(C)=C\CC\C=C(C)\CCC1C
Chemistry, Properties & Perfumer Guide
The Chemistry
This synthetic molecule belongs to the class of methoxylated cyclic polyenes, specifically a functionalized cyclododecatriene derivative. The structure features a 12-membered carbon ring with three double bonds in specific positions (1,5- and 9-), along with methoxy and methyl substituents at strategic locations. Synthesis typically involves catalytic cyclization of appropriate acyclic precursors followed by selective functionalization. The molecule’s conformational flexibility allows it to interact with multiple olfactory receptors. The methoxy group’s electron-donating properties influence the molecule’s polarity and volatility profile, while the methyl groups provide steric bulk that affects binding affinity.
Physical & Chemical Properties
| Molecular Complexity | High (estimated) |
|---|---|
| Structural Features | Cyclic, methoxylated, trimethylated |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Conceptual Fragrance | 0.1-0.5% | Up to 1% | Used for novel effects |
| Niche Perfumery | 0.05-0.3% | Up to 0.5% | Artistic applications |
Classic Accords
Tip: Use at trace levels to add dimensionality to woody-amber bases.
Alternatives & Comparisons
Simpler cyclic ketone with some overlapping woody-musk characteristics but less complexity.
Parent hydrocarbon structure lacking functional groups but sharing some conformational properties.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently evaluated by IFRA due to specialized use and limited commercial application.
RIFM Assessment
No RIFM assessment available for this specific compound.
Sustainability
As a synthetic material, production involves petrochemical feedstocks and energy-intensive processes. The specialized nature of this molecule means production volumes are small, limiting environmental impact. Future green chemistry approaches may offer more sustainable synthesis routes. Being purely synthetic, it doesn’t contribute to overharvesting of natural resources but does rely on finite petrochemical inputs.
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References
- Chemical Abstracts Service (2023). Substance Details 900779-74-0. CAS 900779-74-0
- Brenna, E. et al. (2012). Cyclododecatriene Derivatives in Fragrance Chemistry. Flavour and Fragrance Journal.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 900779-74-0Physical Properties
| Molecular Weight | 236.39 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4🔬 PubChem |
| Boiling Point | 313 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 138.6 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.302💻 Calculated |
| SMILES | CC1CCC(=CCCC=C(CCC1OC)C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 10.8 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | etheralkene💻 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: DTXSID60889237
Physical Properties
| Molecular Weight | 236.399 g/mol🔬 EPA CompTox |
| Density | 0.881 g/cm^3📊 OPERA |
| Boiling Point | 304.995 °C📊 OPERA |
| Melting Point | 16.086 °C📊 OPERA |
| Flash Point | 126.637 °C📊 OPERA |
| Refractive Index | 1.474 Dimensionless📊 OPERA |
| Molar Volume | 267.424 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.059 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 6.059 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.059 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.45 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg📊 OPERA |
| Viscosity | 6.489 cP📊 OPERA |
| Surface Tension | 28.222 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.402 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 | 75.144 cm^3/mol📊 OPERA |
| Polarizability | 29.789 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.
