Cyclohexadec-8-en-1-one mixture of cis and trans isomer (CAS 3100-36-5) — Musky Base Note Fragrance Ingredient
Cyclohexadec-8-en-1-one mixture of cis and trans isomer
CAS 3100-36-5
What Is Cyclohexadec-8-en-1-one mixture of cis and trans isomer?
Cyclohexadec-8-en-1-one is a synthetic musk used in high-end perfumes to create long-lasting, warm, and animalic undertones. It’s found in luxury fragrances where depth and persistence are desired. This ingredient matters because it provides a modern alternative to traditional animal-derived musks, offering ethical consistency with contemporary fragrance standards while delivering similar olfactory profiles.
Safety Profile
USE WITH AWARENESSWhat Does Cyclohexadec-8-en-1-one mixture of cis and trans isomer Smell Like?
Cyclohexadec-8-en-1-one unfolds with a clean, musky warmth reminiscent of sun-warmed skin, evolving into a sophisticated animalic depth that lingers like fine leather. The cis/trans isomer mixture creates subtle tonal variations—some facets glow with ambery radiance while others pulse with intimate, slightly sweaty humanity. Its dry-down is remarkably tenacious, merging seamlessly with florals to give them nocturnal allure or tempering citrus notes into something more sensual and mysterious.
2D Molecular Structure
SMILES: O=C1CCCCCCCC=CCCCCCC1
Chemistry, Properties & Perfumer Guide
The Chemistry
This macrocyclic ketone belongs to the family of synthetic musks, specifically a cyclohexadecenone structure. The 8-en-1-one positioning creates optimal molecular vibration for musk odor perception. Industrial synthesis typically involves ring-closing metathesis of appropriate dienes or oxidation of cyclic alcohols. The cis/trans isomer mixture affects odor profile—the trans form is generally cleaner while cis contributes animalic facets. Unlike nitro musks, this compound demonstrates good stability in alkaline formulations.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Musk foundation builder |
| Detergents | 0.01-0.1% | Up to 0.3% | Longevity enhancer |
| Cosmetics | 0.1-0.5% | Up to 1% | Skin-scent modifier |
Classic Accords
Tip: Bloom this material in ethanol before blending to maximize diffusion of its complex musk facets.
Alternatives & Comparisons
For cleaner musk profiles with less animalic depth. Preferred in light florals and functional products where environmental persistence is a concern.
When higher diffusion and more pronounced animalic character are desired, though with less natural skin-musk subtlety.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions. Listed on IFRA Transparency List for fragrance ingredient communication.
RIFM Assessment
Under evaluation by RIFM for comprehensive safety assessment. Preliminary data suggests low dermal sensitization potential.
Sustainability
As a synthetic musk, this avoids the ecological impact of natural musk deer harvesting. However, macrocyclic musks may exhibit environmental persistence—modern synthesis routes aim to improve biodegradability. Production typically uses catalytic processes with reduced solvent waste compared to older musk synthesis methods.
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Ingredient Data Sheet
CAS 3100-36-5Physical Properties
| Molecular Weight | 236.39 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.6🔬 PubChem |
| Boiling Point | 315 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 149.6 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.166💻 Calculated |
| SMILES | C1CCCC=CCCCCCCC(=O)CCC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 12.9 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketonealkene💻 RDKit |
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: DTXSID0051994
Physical Properties
| Molecular Weight | 236.399 g/mol🔬 EPA CompTox |
| Density | 0.871 g/cm^3📊 OPERA |
| Boiling Point | 321.124 °C📊 OPERA |
| Melting Point | 34.562 °C📊 OPERA |
| Flash Point | 149.306 °C📊 OPERA |
| Refractive Index | 1.45 Dimensionless📊 OPERA |
| Molar Volume | 273.627 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.708 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.708 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.708 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.14 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 | 5.766 cP📊 OPERA |
| Surface Tension | 30.513 dyn/cm📊 OPERA |
| Thermal Conductivity | 146.993 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 73.522 cm^3/mol📊 OPERA |
| Polarizability | 29.146 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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