4-t-Amylcyclohexanone (CAS 16587-71-6) — Woody Middle Note Fragrance Ingredient
4-t-Amylcyclohexanone
CAS 16587-71-6
What Is 4-t-Amylcyclohexanone?
4-t-Amylcyclohexanone is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes to modern, clean scent profiles often found in laundry detergents and air fresheners. This molecule matters because it helps create long-lasting, diffusive floral-woody accords that are cost-effective to produce compared to natural alternatives. Its stability makes it valuable for functional fragrance applications.
Safety Profile
GENERALLY SAFEWhat Does 4-t-Amylcyclohexanone Smell Like?
4-t-Amylcyclohexanone presents a crisp, clean aroma reminiscent of freshly laundered linen with a subtle floral-woody character. The scent evolves from an initial sharpness akin to citrus peel into a more rounded, slightly powdery dry-down. It carries faint metallic undertones that blend well with modern synthetic accords, creating an impression of high-tech cleanliness without soapiness. The molecule’s tenacity allows it to serve as an effective bridge between top and heart notes in functional fragrances.
2D Molecular Structure
SMILES: CCC(C)(C)C1CCC(=O)CC1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-t-Amylcyclohexanone belongs to the cyclohexanone class of synthetic fragrance compounds. The t-amyl (tert-amyl) substituent at the 4-position creates steric hindrance that influences both odor characteristics and chemical reactivity. Industrial synthesis typically involves alkylation of cyclohexanone precursors. While not chiral itself, the molecule’s conformation affects its interaction with olfactory receptors, contributing to its clean scent profile.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrance | 1-3% | Up to 5% | Provides clean linen character |
| Fine Fragrance | 0.5-1% | Up to 2% | Used as woody-floral modifier |
Classic Accords
Tip: Use with ionones to enhance its floral aspects while maintaining diffusion.
Alternatives & Comparisons
Offers similar clean floral character with better substantivity for fine fragrance applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted under IFRA standards.
RIFM Assessment
Limited safety assessment available through RIFM databases.
Sustainability
As a synthetic material, 4-t-Amylcyclohexanone offers consistent quality without natural sourcing constraints. Production typically involves petrochemical feedstocks, though newer green chemistry routes may reduce environmental impact. Its efficiency in functional fragrance applications can potentially reduce overall fragrance load in consumer products.
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Ingredient Data Sheet
CAS 16587-71-6Physical Properties
| Molecular Weight | 168.28 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.9🔬 PubChem |
| Boiling Point | 246.8 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0315 mmHg @ 25°C📊 OPERA |
| Flash Point | 94 °C🔬 EPA CompTox |
| Involatility Index | 0.0026💻 Calculated |
| log Kp (skin permeability) | -1.668💻 Calculated |
| SMILES | CCC(C)(C)C1CCC(=O)CC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.6 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | camphoraceousorriswoody• leffingwell |
| Functional Groups | ketone💻 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: DTXSID4047127
Physical Properties
| Molecular Weight | 168.28 g/mol🔬 EPA CompTox |
| Density | 0.923 g/cm^3🔬 EPA CTX |
| Boiling Point | 246.8 °C🔬 EPA CTX |
| Melting Point | 21.231 °C📊 OPERA |
| Flash Point | 94 °C🔬 EPA CTX |
| Refractive Index | 1.458 Dimensionless📊 OPERA |
| Molar Volume | 185.704 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.9 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.659 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.659 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.54 Log10 unitless📊 OPERA |
| Water Solubility | 0.002 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.032 mmHg🔬 EPA CTX |
| Viscosity | 3.185 cP📊 OPERA |
| Surface Tension | 31.056 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.862 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 50.629 cm^3/mol📊 OPERA |
| Polarizability | 20.071 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.
