3,5,5-Trimethylhexyl acetate (CAS 58430-94-7) — Woody Top Note Fragrance Ingredient
3,5,5-Trimethylhexyl acetate
CAS 58430-94-7
What Is 3,5,5-Trimethylhexyl acetate?
3,5,5-Trimethylhexyl acetate is a synthetic fragrance ingredient used in perfumes and scented products. It contributes a fresh, woody aroma that enhances modern fragrance compositions. This ingredient matters because it adds depth and longevity to scents while being versatile enough to blend with both floral and woody notes.
Safety Profile
GENERALLY SAFEWhat Does 3,5,5-Trimethylhexyl acetate Smell Like?
3,5,5-Trimethylhexyl acetate opens with a crisp, fresh top note reminiscent of green apples and citrus peel. As it evolves, it reveals a woody heart with subtle floral undertones, like a sun-warmed forest floor. The dry-down is clean and slightly musky, leaving a lingering impression of polished wood and fresh linen.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a woody top note to add freshness and depth, balancing the heavier base notes of sandalwood and patchouli.
Provides a crisp, clean aroma that mimics the freshness of sun-dried laundry.
Enhances the fruity top notes with a woody undertone, adding complexity to the fragrance.
Used to create a realistic forest aroma, blending with pine and moss notes.
Balances citrus top notes with a woody base, ensuring longevity and depth.
2D Molecular Structure
SMILES: CC(CCOC(C)=O)CC(C)(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
3,5,5-Trimethylhexyl acetate is a synthetic ester derived from the reaction of trimethylhexanol with acetic acid. It belongs to the class of branched-chain esters, known for their stability and pleasant odors. The synthesis typically involves acid-catalyzed esterification, yielding a product with consistent quality and odor profile. Its molecular structure contributes to its volatility and solubility in common fragrance solvents.
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% | Adds freshness and woody depth |
| Personal Care | 1-3% | Up to 5% | Used in soaps and lotions for a clean scent |
| Household Products | 0.5-2% | Up to 3% | Enhances cleaning products with a fresh aroma |
Classic Accords
Tip: Use as a top note to add freshness and longevity to woody compositions.
Alternatives & Comparisons
Offers a similar woody freshness but with a more pronounced pine note.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA standards.
RIFM Assessment
RIFM assessment confirms safety for current usage levels.
Sustainability
As a synthetic ingredient, 3,5,5-Trimethylhexyl acetate is produced with minimal environmental impact. Its synthesis avoids the need for natural resources, making it a sustainable choice for modern fragrances. The production process is optimized for efficiency and low waste.
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References
- PubChem. 3,5,5-Trimethylhexyl acetate. PubChem
- IFRA Standards. 2023. IFRA
- RIFM Safety Assessment. 2022. RIFM
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0041270
Physical Properties
| Molecular Weight | 186.295 g/mol🔬 EPA CompTox |
| Density | 0.865 g/cm^3🔬 EPA CTX |
| Boiling Point | 207.1 °C🔬 EPA CTX |
| Melting Point | -40.372 °C📊 OPERA |
| Flash Point | 70 °C🔬 EPA CTX |
| Refractive Index | 1.425 Dimensionless📊 OPERA |
| Molar Volume | 214.017 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.6 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 3.769 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.769 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.01 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.02 mmHg🔬 EPA CTX |
| Viscosity | 1.581 cP📊 OPERA |
| Surface Tension | 26.118 dyn/cm📊 OPERA |
| Thermal Conductivity | 127.405 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.71 cm^3/mol📊 OPERA |
| Polarizability | 21.689 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.
