Cyclohexanone 1,3-butylene glycol ketal (CAS 6413-26-9) — Green Middle Note Fragrance Ingredient
Cyclohexanone 1,3-butylene glycol ketal
CAS 6413-26-9
What Is Cyclohexanone 1,3-butylene glycol ketal?
Cyclohexanone 1,3-butylene glycol ketal is a synthetic fragrance ingredient used in modern perfumery. While not commonly recognized by name, it contributes to fresh, clean accords in household and personal care products. This versatile molecule helps create transparent, airy effects in fragrances where a light, non-intrusive character is desired.
Safety Profile
GENERALLY SAFEWhat Does Cyclohexanone 1,3-butylene glycol ketal Smell Like?
This ketal delivers a crisp, ozonic freshness reminiscent of mountain air with subtle woody-herbal undertones. In development, it presents an initial coolness that evolves into a clean, slightly sweet dry-down. The character is transparent yet persistent, acting as an invisible structural element that lifts floral and citrus compositions without overwhelming them.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the aquatic freshness, contributing to the signature transparent effect. Works synergistically with calone to create the impression of clean ocean air.
Provides structural support to the watery floral accord, adding dimensionality to the lotus note while maintaining airy transparency.
2D Molecular Structure
SMILES: CC1CCOC2(CCCCC2)O1
Chemistry, Properties & Perfumer Guide
The Chemistry
Cyclohexanone 1,3-butylene glycol ketal belongs to the ketals class, formed through the reaction of cyclohexanone with 1,3-butanediol. This synthetic process creates a stable, neutral-smelling compound that slowly releases the parent ketone over time. The ketal structure provides excellent stability in alkaline formulations while contributing to controlled fragrance release.
Physical & Chemical Properties
| Boiling Point | Not established |
|---|---|
| Density | Not established |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Used as freshness enhancer |
| Functional Products | 0.5-1.5% | Up to 2% | Adds clean character to detergents |
Classic Accords
Tip: Use in conjunction with citrus oils to prevent top note flattening during evaporation.
Alternatives & Comparisons
Offers similar transparent effects but with stronger floral character. Prefer when building ozonic floral accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to this material.
RIFM Assessment
No RIFM assessment currently available for this specific ketal.
Sustainability
As a synthetic material, production can be precisely controlled with minimal waste. The manufacturing process avoids use of heavy metals or hazardous catalysts. Being fully synthetic, it doesn’t compete with agricultural resources.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH. ISBN 978-3-527-30364-6
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID60863794
Physical Properties
| Molecular Weight | 170.252 g/mol🔬 EPA CompTox |
| Density | 0.989 g/cm^3📊 OPERA |
| Boiling Point | 209.182 °C📊 OPERA |
| Melting Point | 30.57 °C📊 OPERA |
| Flash Point | 79.71 °C📊 OPERA |
| Refractive Index | 1.473 Dimensionless📊 OPERA |
| Molar Volume | 170.059 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.517 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.517 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.517 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.28 Log10 unitless📊 OPERA |
| Water Solubility | 0.039 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.417 mmHg📊 OPERA |
| Viscosity | 4.449 cP📊 OPERA |
| Surface Tension | 31.988 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.985 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 | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 47.728 cm^3/mol📊 OPERA |
| Polarizability | 18.921 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.
