Hexyl hexanoate (CAS 6378-65-0) — Sweet Top Note Fragrance Ingredient
Hexyl hexanoate
CAS 6378-65-0
What Is Hexyl hexanoate?
Hexyl hexanoate is a synthetic ester commonly used in perfumery for its fruity, apple-like aroma. You’ll find it in body sprays, shampoos, and air fresheners. This ingredient matters because it adds a crisp, natural fruitiness to fragrances without relying on actual fruit extracts, making formulations more stable and consistent.
Safety Profile
GENERALLY SAFEWhat Does Hexyl hexanoate Smell Like?
Hexyl hexanoate bursts with a juicy, green apple peel aroma—like biting into a freshly picked Fuji apple with its crisp acidity intact. The top note carries a slightly waxy undertone reminiscent of apple skins, transitioning to a cleaner, softer fruitiness that lingers like apple juice on the palate. Unlike some fruit esters, it avoids becoming cloying, maintaining a refreshing quality that works beautifully in modern fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the crisp apple backbone that defines this iconic fragrance, hexyl hexanoate provides the photorealistic fruit note that makes the scent instantly recognizable.
Contributes to the watery fruit accord that floats above the floral heart, giving a dewy freshness to this groundbreaking aquatic.
2D Molecular Structure
SMILES: CCCCCCOC(=O)CCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Hexyl hexanoate belongs to the ester family, formed by the condensation of hexanol (a six-carbon alcohol) with hexanoic acid (a six-carbon carboxylic acid). Industrially produced through acid-catalyzed esterification, this molecule showcases how simple hydrocarbon chains can yield complex fruity odors. The balanced 6-carbon structure on both sides creates optimal volatility for top note applications while maintaining good stability in formulations.
Physical & Chemical Properties
| Boiling Point | 226 °C |
|---|---|
| Density | 0.862 g/cm³ |
| Refractive Index | 1.418 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fruity top note component |
| Functional Fragrance | 0.5-2% | Up to 3% | Apple shampoo/soap bases |
Classic Accords
Tip: Combine with allyl amyl glycolate for a more candied apple effect or with calone for aquatic fruit compositions.
Alternatives & Comparisons
Shorter ester with brighter, more pear-like fruitiness when a lighter top note is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards.
RIFM Assessment
Recognized as safe for current use levels by RIFM.
Sustainability
As a synthetic material, hexyl hexanoate avoids agricultural land use concerns associated with natural fruit extracts. Production typically uses petrochemical feedstocks, though bio-based routes from fermented sugars are becoming available. The ester’s efficiency at low concentrations reduces environmental load compared to some natural alternatives.
Explore Hexyl hexanoate
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090866
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID3047552
Physical Properties
| Molecular Weight | 200.322 g/mol🔬 EPA CompTox |
| Density | 0.861 g/cm^3🔬 EPA CTX |
| Boiling Point | 244.383 °C🔬 EPA CTX |
| Melting Point | -55.1 °C🔬 EPA CTX |
| Flash Point | 101.65 °C🔬 EPA CTX |
| Refractive Index | 1.43 Dimensionless📊 OPERA |
| Molar Volume | 230.099 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.541 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.541 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.541 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.08 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.025 mmHg🔬 EPA CTX |
| Viscosity | 2.253 cP📊 OPERA |
| Surface Tension | 28.151 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.611 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 | 9 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.418 cm^3/mol📊 OPERA |
| Polarizability | 23.555 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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