Hexyl octanoate (CAS 1117-55-1) — Sweet Top to middle Note Fragrance Ingredient
Hexyl octanoate
CAS 1117-55-1
What Is Hexyl octanoate?
Hexyl octanoate is a synthetic ester commonly used in perfumery to add fruity, pear-like notes. You’ll encounter it in fresh, fruity fragrances and some cosmetic products. This ingredient matters because it provides a natural-smelling fruitiness without relying on actual fruit extracts, making fragrances more stable and consistent.
Safety Profile
GENERALLY SAFEWhat Does Hexyl octanoate Smell Like?
Hexyl octanoate bursts with a crisp, juicy pear note reminiscent of ripe Bartlett pears with a hint of green apple skin. The initial impression is bright and slightly waxy, evolving into a softer, creamier fruitiness akin to poached pears in syrup. As it dries down, it reveals a subtle floral undertone that bridges fruity and floral accords beautifully. The overall effect is clean and refreshing without being cloying, making it ideal for modern fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the crisp apple and citrus opening, providing a juicy counterpoint to the woody drydown.
Contributes to the sparkling grapefruit and quince top notes, adding depth to the fruity-floral heart.
2D Molecular Structure
SMILES: CCCCCCCC(=O)OCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Hexyl octanoate belongs to the ester class, formed by the condensation of hexanol and octanoic acid. While esters occur naturally in fruits, commercial production typically involves acid-catalyzed esterification of the corresponding alcohol and carboxylic acid. The molecule lacks chiral centers, ensuring consistent olfactory properties across batches. Its relatively simple structure contributes to excellent stability in formulations.
Physical & Chemical Properties
| Boiling Point | 244 °C |
|---|---|
| Density | 0.86 g/cm³ |
| Refractive Index | 1.426 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Fruity modifier |
| Body Care | 0.5-2% | Up to 5% | Freshness booster |
Classic Accords
Tip: Use with citrus oils to create sparkling fruit effects, or pair with white florals for tropical nuances.
Alternatives & Comparisons
For brighter, more volatile pear notes with less waxiness.
When a longer-lasting, orange blossom-like fruitiness 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
Considered safe at current usage levels by RIFM.
Sustainability
As a synthetic material, hexyl octanoate avoids agricultural land use associated with natural extracts. Production from petrochemical feedstocks raises carbon footprint considerations, but its efficiency in formulations (requiring lower concentrations than some naturals) partially offsets this impact.
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References
- Bauer, K. et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 1117-55-1Physical Properties
| Molecular Weight | 228.37 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5.3🔬 PubChem |
| Boiling Point | 277.4 °C🔬 EPA CompTox |
| Vapor Pressure | 0.004 mmHg @ 25°C📊 OPERA |
| Flash Point | 120 °C🔬 EPA CompTox |
| Involatility Index | 0.0003💻 Calculated |
| log Kp (skin permeability) | -0.33💻 Calculated |
| SMILES | CCCCCCCC(=O)OCCCCCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.1 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fattyfruitygreenherbal• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Oily-herbaceous, slightly green, condiment-like odor with sweet undertones.”📖 Arctander | |
| Hexyl octanoate has a fresh vegetable, slightly fruity odor and a sweet, green, fruity taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “In extreme dilution (lower than 5 ppm) this ester has a fairly pleasant fruity-herbaceous taste, reminiscent of sweet herbs, but at higher concentrations this impression is partly ruined by oily-animal notes. It finds a little use in flavor compositions where it adds green-sweet, herbaceous back-”📖 Arctander |
Regulatory Status
| FEMA Number | FEMA 2575⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID8047636
Physical Properties
| Molecular Weight | 228.376 g/mol🔬 EPA CompTox |
| Density | 0.864 g/cm^3📊 OPERA |
| Boiling Point | 277.4 °C🔬 EPA CTX |
| Melting Point | -30.68 °C🔬 EPA CTX |
| Flash Point | 120.05 °C🔬 EPA CTX |
| Refractive Index | 1.435 Dimensionless📊 OPERA |
| Molar Volume | 263.112 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.967 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.967 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.967 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.25 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.004 mmHg📊 OPERA |
| Viscosity | 3.1 cP📊 OPERA |
| Surface Tension | 28.568 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.58 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 | 11 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 68.684 cm^3/mol📊 OPERA |
| Polarizability | 27.228 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.
