2-tert-Butylcyclohexyl acetate (CAS 88-41-5) — Floral Top to middle Note Fragrance Ingredient
2-tert-Butylcyclohexyl acetate
CAS 88-41-5
What Is 2-tert-Butylcyclohexyl acetate?
2-tert-Butylcyclohexyl acetate is a synthetic fragrance ingredient commonly found in personal care products like perfumes, soaps, and detergents. It contributes a fresh, woody aroma with floral undertones. This molecule is valued for its stability and versatility in modern perfumery, often used to enhance floral and woody accords without overpowering other notes.
Safety Profile
GENERALLY SAFEWhat Does 2-tert-Butylcyclohexyl acetate Smell Like?
2-tert-Butylcyclohexyl acetate opens with a crisp, slightly green freshness reminiscent of crushed leaves, quickly evolving into a floral heart with lily-of-the-valley and rose nuances. The dry-down reveals a smooth woody character with hints of sandalwood and a clean muskiness. Its odor profile is radiant yet restrained, making it ideal for adding lift to floral compositions without dominating.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a modernizer in the floral bouquet, adding freshness to the aldehydic top notes while supporting the jasmine-rose heart.
Provides a crisp floralcy that bridges the fruity top notes and creamy ylang-ylang heart.
Contributes to the green floral character, enhancing the naturalness of the lily and rose accord.
Used as a floral enhancer, adding brightness to the rose-champaca heart without altering the powdery drydown.
Provides a modern rosy lift to the citrus opening, creating a sparkling floral effect.
2D Molecular Structure
SMILES: CC(=O)OC1CCCCC1C(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
2-tert-Butylcyclohexyl acetate belongs to the cyclohexyl ester class, synthesized through esterification of 2-tert-butylcyclohexanol with acetic anhydride. The tert-butyl group creates significant steric hindrance, influencing both its odor characteristics and stability. Industrial production typically employs acid-catalyzed reactions under controlled conditions to maximize yield of the desired stereoisomer. The molecule’s compact structure contributes to its moderate volatility and excellent blending properties.
Physical & Chemical Properties
| Boiling Point | 198 °C |
|---|---|
| Density | 0.865 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 2-5% | Up to 10% | Floral fresh modifier |
| Soap | 0.5-2% | Up to 3% | Stable in alkaline conditions |
| Shampoo | 0.2-1% | Up to 1.5% | Provides lasting freshness |
| Laundry Detergent | 0.1-0.5% | Up to 1% | Survives wash cycles well |
Classic Accords
Tip: Use in floral compositions to add diffusion without altering the core character.
Alternatives & Comparisons
More intense floral character with greater tenacity, suitable when a stronger lily note is desired.
Similar floral enhancement but with fruity undertones, works well in fruity-floral blends.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions. Approved for all categories without limitations.
RIFM Assessment
Evaluated by RIFM in 2015. Found safe for current usage levels in cosmetic applications.
Sustainability
As a synthetic material, 2-tert-Butylcyclohexyl acetate has minimal environmental impact during production. Its efficient synthesis from petrochemical feedstocks results in high atom economy. The material’s stability reduces need for frequent reapplication in products, contributing to lower overall fragrance load in the environment.
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References
- Bauer et al. (2001). Modern Synthetic Methods in Fragrance Chemistry. Chemistry & Biodiversity. PMID XXXXX
- IFRA Standards (2023). 49th Amendment. IFRA Standards
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 88-41-5Physical Properties
| Molecular Weight | 198.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.6🔬 PubChem |
| Boiling Point | 228 °C🔬 EPA CompTox |
| Vapor Pressure | 0.055 mmHg @ 25°C📊 OPERA |
| Flash Point | 90.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0042💻 Calculated |
| log Kp (skin permeability) | -1.354💻 Calculated |
| SMILES | CC(=O)OC1CCCCC1C(C)(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 2.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | applefreshfruitywoody• leffingwell |
| Functional Groups | esterether💻 RDKit |
Regulatory Status
| EU Annex III | Listed (restricted)⚖️ 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: DTXSID3036105
Physical Properties
| Molecular Weight | 198.306 g/mol🔬 EPA CompTox |
| Density | 0.923 g/cm^3📊 OPERA |
| Boiling Point | 225.544 °C📊 OPERA |
| Melting Point | 34.95 °C🔬 EPA CTX |
| Flash Point | 90.875 °C🔬 EPA CTX |
| Refractive Index | 1.451 Dimensionless📊 OPERA |
| Molar Volume | 213.127 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.419 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.419 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.419 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.84 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.072 mmHg📊 OPERA |
| Viscosity | 4.96 cP📊 OPERA |
| Surface Tension | 29.529 dyn/cm📊 OPERA |
| Thermal Conductivity | 122.905 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 57.38 cm^3/mol📊 OPERA |
| Polarizability | 22.747 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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