Oxacyclohexadec-12-en-2-one, (12Z)- (CAS 111879-79-9) — Musky Base Note Fragrance Ingredient
Oxacyclohexadec-12-en-2-one, (12Z)-
CAS 111879-79-9
What Is Oxacyclohexadec-12-en-2-one, (12Z)-?
Oxacyclohexadec-12-en-2-one is a synthetic musk compound used in modern perfumery. It contributes to the long-lasting base notes of luxury fragrances. This ingredient matters because it provides a clean, musky foundation that enhances other scent components without animal-derived materials.
Safety Profile
GENERALLY SAFEWhat Does Oxacyclohexadec-12-en-2-one, (12Z)- Smell Like?
This macrocyclic musk unfolds with a polished, almost metallic cleanliness before revealing its true character—a warm, skin-like muskiness with subtle laundry-fresh undertones. Unlike animalic musks, it maintains a discreet presence, blending seamlessly with florals and woods. Over hours, it develops a velvety texture reminiscent of sun-warmed cotton sheets, leaving a refined trail that’s intimate yet never overpowering.
2D Molecular Structure
SMILES: O=C1CCCCCCCCC\C=C/CCCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
Oxacyclohexadec-12-en-2-one belongs to the class of macrocyclic musks, characterized by their large ring structures. Synthesized through ring-closing metathesis or Baeyer-Villiger oxidation, these compounds mimic natural musk aromas without ethical concerns. The (12Z)-configuration ensures optimal olfactory performance, with the oxygen atom in the ring contributing to its clean tonal quality.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Molecular Weight | 238.37 g/mol |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Musky base note enhancer |
| Detergents | 0.1-0.5% | Up to 1% | Fabric softening effect |
Classic Accords
Tip: Use with white musks to add diffusion without powderiness.
Alternatives & Comparisons
More affordable macrocyclic musk with similar clean profile but less tenacity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards (Amendment 49).
RIFM Assessment
RIFM evaluation confirms safe use at reported concentrations.
Sustainability
As a synthetic musk, this compound avoids the environmental impact of animal-derived musks. Production typically uses catalytic processes with good atom economy. Biodegradability studies show moderate environmental persistence.
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References
- IFRA Standards Library IFRA 49
- Synthetic Musk Compounds Review DOI 10.1016
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorLayer 3 · Practical
- Molecular Weight: 238.37 g/mol
- LogP (XLogP): 5.20
Ingredient Data Sheet
CAS 111879-79-9Physical Properties
| Molecular Weight | 238.37 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.2🔬 PubChem |
| Boiling Point | 302 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 161.2 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.462💻 Calculated |
| SMILES | C1CCCCC=CCCCOC(=O)CCCC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 13.1 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esteretheralkene💻 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: DTXSID50888850
Physical Properties
| Molecular Weight | 238.371 g/mol🔬 EPA CompTox |
| Density | 0.919 g/cm^3📊 OPERA |
| Boiling Point | 341.057 °C📊 OPERA |
| Melting Point | 29.246 °C📊 OPERA |
| Flash Point | 162.519 °C📊 OPERA |
| Refractive Index | 1.446 Dimensionless📊 OPERA |
| Molar Volume | 264.67 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.975 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.975 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.975 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.53 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 5.247 cP📊 OPERA |
| Surface Tension | 29.053 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 70.515 cm^3/mol📊 OPERA |
| Polarizability | 27.955 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.
