2-tert-Butylcyclohexanone (CAS 1728-46-7) — Woody Middle to base Note Fragrance Ingredient
2-tert-Butylcyclohexanone
CAS 1728-46-7
What Is 2-tert-Butylcyclohexanone?
2-tert-Butylcyclohexanone is a synthetic fragrance ingredient used in perfumes and scented products. It adds a woody, slightly floral character to fragrances. This molecule is valued for its ability to enhance depth and complexity in modern perfumery, often blending seamlessly with other notes.
Safety Profile
GENERALLY SAFEWhat Does 2-tert-Butylcyclohexanone Smell Like?
2-tert-Butylcyclohexanone presents a crisp, woody scent with subtle floral undertones. Initially sharp and slightly camphoraceous, it evolves into a smoother, more rounded aroma reminiscent of aged cedarwood. The dry-down reveals a faintly sweet, musky character that lingers delicately, making it an excellent fixative for woody and floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a woody modifier to enhance the depth of the base notes, providing a subtle floral lift without overpowering the composition.
Adds a crisp, woody character to the heart notes, balancing the sweetness of vanilla and the freshness of citrus.
2D Molecular Structure
SMILES: CC(C)(C)C1CCCCC1=O
Chemistry, Properties & Perfumer Guide
The Chemistry
2-tert-Butylcyclohexanone is a synthetic ketone derived from cyclohexanone. It is typically synthesized through the alkylation of cyclohexanone with tert-butyl groups. The molecule features a cyclohexane ring with a ketone group and a bulky tert-butyl substituent, which influences its volatility and odor profile.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds woody depth |
| Functional Fragrance | 0.5-3% | Up to 5% | Enhances longevity |
Classic Accords
Tip: Use in small amounts to avoid overpowering other notes.
Alternatives & Comparisons
Offers a more pronounced woody-amber character, suitable for modern fragrances.
Provides a smoother, more rounded woody note with better fixative properties.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No current IFRA restrictions.
RIFM Assessment
RIFM assessment pending.
Sustainability
As a synthetic ingredient, 2-tert-Butylcyclohexanone is produced in controlled environments, minimizing environmental impact. Its production does not rely on natural resources, making it a sustainable choice for modern perfumery.
Explore 2-tert-Butylcyclohexanone
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 1728-46-7Physical Properties
| Molecular Weight | 154.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.7🔬 PubChem |
| Boiling Point | 202 °C🔬 EPA CompTox |
| Vapor Pressure | 0.3548 mmHg @ 25°C📊 OPERA |
| Flash Point | 72 °C🔬 EPA CompTox |
| Involatility Index | 0.0308💻 Calculated |
| log Kp (skin permeability) | -1.724💻 Calculated |
| SMILES | CC(C)(C)C1CCCCC1=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralwoody• leffingwell |
| Functional Groups | ketone💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 0.26 ppm📖 van Gemert |
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: DTXSID5047081
Physical Properties
| Molecular Weight | 154.253 g/mol🔬 EPA CompTox |
| Density | 0.897 g/cm^3📊 OPERA |
| Boiling Point | 199.351 °C📊 OPERA |
| Melting Point | 16.564 °C📊 OPERA |
| Flash Point | 72 °C🔬 EPA CTX |
| Refractive Index | 1.456 Dimensionless📊 OPERA |
| Molar Volume | 169.198 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.069 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.069 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.069 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.87 Log10 unitless📊 OPERA |
| Water Solubility | 0.006 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.396 mmHg📊 OPERA |
| Viscosity | 2.583 cP📊 OPERA |
| Surface Tension | 30.233 dyn/cm📊 OPERA |
| Thermal Conductivity | 118.543 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 | 45.996 cm^3/mol📊 OPERA |
| Polarizability | 18.234 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.
