Isopropyl hexanoate (CAS 2311-46-8) — Sweet Top Note Fragrance Ingredient
Isopropyl hexanoate
CAS 2311-46-8
What Is Isopropyl hexanoate?
Isopropyl hexanoate is a synthetic ester used in fragrances to create fruity, tropical, and pineapple-like notes. You’ll encounter it in tropical-themed perfumes, body sprays, and some fruity-floral compositions. This ingredient matters because it adds a juicy, fresh quality to summer fragrances without being overpowering. It blends well with citrus and floral notes to create vibrant, uplifting accords.
Safety Profile
GENERALLY SAFEWhat Does Isopropyl hexanoate Smell Like?
Isopropyl hexanoate bursts with a bright, tropical fruit character reminiscent of ripe pineapple and juicy mango. The opening is intensely fruity-sweet with a slightly green, almost rum-like undertone. As it evolves, the sweetness softens into a more rounded, creamy fruitiness with hints of banana and pear. The dry-down reveals a clean, slightly woody base that prevents the fruitiness from becoming cloying. This ester maintains excellent diffusion while never becoming harsh or chemical-smelling.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the tropical coconut-pineapple accord, adding juicy realism to the vacation-inspired composition.
Provides subtle fruity lift to the marine-woody structure, creating an impression of sun-warmed coastal vegetation.
2D Molecular Structure
SMILES: CCCCCC(=O)OC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Isopropyl hexanoate is a simple ester formed from isopropanol and hexanoic acid. It’s produced through Fischer esterification, where the alcohol and acid react under acidic conditions with water removal. As a synthetic material, it offers consistent quality and odor profile. The molecule lacks chiral centers, eliminating variability in stereochemistry. Its relatively small size (MW 158.24) contributes to good volatility and diffusion properties.
Physical & Chemical Properties
| Boiling Point | 168-170 °C |
|---|---|
| Density | 0.86 g/cm³ |
| Flash Point | 58 °C |
| Refractive Index | 1.405-1.415 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Fruity top note |
| Body Sprays | 1-4% | Up to 8% | Juicy character |
| Functional Products | 0.1-1% | Up to 2% | Tropical nuance |
Classic Accords
Tip: Use with citrus oils to prevent the fruitiness from becoming too heavy or artificial-smelling.
Alternatives & Comparisons
More intense pineapple character with higher volatility, useful when stronger top note impact is desired.
Greener, less sweet fruity note that works well in pear and apple accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions. Not listed in any amendment.
RIFM Assessment
RIFM has evaluated this material with no significant safety concerns at current usage levels.
Sustainability
As a synthetic material, isopropyl hexanoate has consistent production with minimal batch variation. The petrochemical feedstock raises some environmental concerns, but its efficiency of use (low dosage needed) partially offsets this. No natural sources exist, making it a sustainable alternative to overharvested tropical fruit extracts.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
- Arctander, S. (1969). Perfume and Flavor Materials of Natural Origin. OCLC 223703
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID90177674
Physical Properties
| Molecular Weight | 158.241 g/mol🔬 EPA CompTox |
| Density | 0.857 g/cm^3🔬 EPA CTX |
| Boiling Point | 172.5 °C🔬 EPA CTX |
| Melting Point | -64.339 °C📊 OPERA |
| Flash Point | 59.301 °C📊 OPERA |
| Refractive Index | 1.417 Dimensionless📊 OPERA |
| Molar Volume | 180.955 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.042 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.042 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.042 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 1.219 mmHg📊 OPERA |
| Viscosity | 1.09 cP📊 OPERA |
| Surface Tension | 25.89 dyn/cm📊 OPERA |
| Thermal Conductivity | 133.157 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 45.478 cm^3/mol📊 OPERA |
| Polarizability | 18.029 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.
