Cyclohexanone, 2,4-bis(1,1-dimethylethyl)- (CAS 13019-04-0) — Woody Base Note Fragrance Ingredient
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CAS 13019-04-0
What Is Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-?
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)- is a synthetic fragrance ingredient primarily used in industrial and fine fragrance applications. It is not commonly encountered in everyday consumer products but may appear in niche perfumes. This molecule is valued for its unique chemical structure that can contribute to complex accords, particularly in woody or amber compositions where stability and longevity are desired.
Safety Profile
USE WITH AWARENESSWhat Does Cyclohexanone, 2,4-bis(1,1-dimethylethyl)- Smell Like?
This synthetic ketone presents a clean, woody character with subtle camphoraceous undertones. In dilution, it reveals a dry, almost paper-like quality reminiscent of aged parchment, transitioning into a faintly sweet, cedar-like base. The odor profile lacks the sharpness of simpler ketones, instead offering a muted complexity that works well as a background modifier rather than a dominant note. Performance-wise, it demonstrates moderate tenacity with a dry-down that leans toward the more neutral aspects of woody materials.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
2D Molecular Structure
SMILES: CC(C)(C)C1CCC(=O)C(C1)C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
As a disubstituted cyclohexanone, this compound belongs to the class of alicyclic ketones with significant steric hindrance from its tert-butyl groups. The bulky substituents at positions 2 and 4 dramatically influence both its physical properties and olfactory characteristics. Industrial synthesis typically involves alkylation reactions of cyclohexanone derivatives. The sterically crowded structure results in relatively low reactivity compared to simpler ketones, contributing to its stability in formulations.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Background woody modifier |
| Functional Fragrance | 0.1-1% | Up to 3% | Stability enhancer |
Classic Accords
Tip: Use to add structural depth to woody bases without introducing excessive sweetness.
Alternatives & Comparisons
More pronounced woody-amber character with better diffusion properties for applications requiring greater lift.
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 RIFM assessment publicly available for this specific compound.
Sustainability
As a purely synthetic material, production involves petrochemical feedstocks with standard industrial processes. The complex synthesis route suggests higher energy requirements compared to simpler fragrance molecules. No known ecological toxicity concerns have been identified, but full environmental impact assessments are lacking for this specialty chemical.
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Physicochemical Properties
DTXSID: DTXSID60864347
Physical Properties
| Molecular Weight | 210.361 g/mol🔬 EPA CompTox |
| Density | 0.872 g/cm^3📊 OPERA |
| Boiling Point | 257.657 °C📊 OPERA |
| Melting Point | 23.12 °C📊 OPERA |
| Flash Point | 101.622 °C📊 OPERA |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 235.443 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.374 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.374 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.374 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.13 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.016 mmHg📊 OPERA |
| Viscosity | 5.537 cP📊 OPERA |
| Surface Tension | 29.559 dyn/cm📊 OPERA |
| Thermal Conductivity | 109.988 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 | 64.191 cm^3/mol📊 OPERA |
| Polarizability | 25.447 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.
