Hexyl isovalerate (CAS 10032-13-0) — Sweet Top Note Fragrance Ingredient
Hexyl isovalerate
CAS 10032-13-0
What Is Hexyl isovalerate?
Hexyl isovalerate is a synthetic ester commonly used in fruity and floral fragrances. You’ll encounter it in perfumes, body care products, and some food flavorings. This ingredient matters because it adds a juicy, apple-like freshness to scents while being more stable than natural fruit extracts. It helps create long-lasting fruity accords that don’t fade quickly.
Safety Profile
GENERALLY SAFEWhat Does Hexyl isovalerate Smell Like?
Hexyl isovalerate bursts with a crisp, green apple peel aroma – think biting into a freshly picked Granny Smith. The top note is intensely fruity with a slightly tart edge, evolving into a sweeter, juicier heart reminiscent of apple cider. As it dries down, it reveals a subtle creamy undertone like yogurt-dipped fruit. The overall effect is bright and mouthwatering, with excellent diffusion that makes it perfect for fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the core apple accord, providing the photorealistic green apple top note that defines this fragrance. Its stability allows the fruity character to persist through the drydown.
Adds crisp fruity freshness to complement the citrus notes, creating a juicy Mediterranean fruit basket effect in the opening.
2D Molecular Structure
SMILES: CCCCCCOC(=O)CC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Hexyl isovalerate is an ester formed from hexanol and isovaleric acid. While it occurs naturally in some fruits at trace levels, commercial production involves esterification of synthetic precursors. The synthesis typically uses acid catalysis under controlled conditions to maximize yield. Its relatively simple structure gives excellent stability against hydrolysis compared to more complex fruit esters.
Physical & Chemical Properties
| Boiling Point | 198 °C (estimated) |
|---|---|
| Density | 0.865 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | 0.5-5% | Fruity top note |
| Body Care | 0.5-1% | 0.1-2% | Fresh fruit accent |
Classic Accords
Tip: Use with green notes like stemone to enhance the apple peel character.
Alternatives & Comparisons
More pear-like than apple, with higher volatility. Better for fleeting fruity effects.
Stronger, more tropical fruit character with lower tenacity. Use when more projection is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply.
RIFM Assessment
Considered safe for current fragrance use levels by RIFM.
Sustainability
As a synthetic material, hexyl isovalerate has minimal environmental impact in production. It reduces pressure on natural resources by providing a consistent alternative to plant-derived fruit essences. The manufacturing process has been optimized for energy efficiency with high atom economy.
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References
- Bauer 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 10032-13-0Physical Properties
| Molecular Weight | 186.29 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.7🔬 PubChem |
| Boiling Point | 215 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.209💻 Calculated |
| SMILES | CCCCCCOC(=O)CC(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | applegreensweet• leffingwell |
| Functional Groups | esterether💻 RDKit |
| Hexyl isovalerate has an odor suggestive of unripe fruit; mainly employed in perfumery (earthy and tobacco notes).📖 Fenaroli | |
Regulatory Status
| 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: DTXSID4064921
Physical Properties
| Molecular Weight | 186.295 g/mol🔬 EPA CompTox |
| Density | 0.855 g/cm^3🔬 EPA CTX |
| Boiling Point | 215 °C🔬 EPA CTX |
| Melting Point | -55.271 °C📊 OPERA |
| Flash Point | 82.314 °C📊 OPERA |
| Refractive Index | 1.425 Dimensionless📊 OPERA |
| Molar Volume | 213.969 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.157 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.157 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.157 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.131 mmHg📊 OPERA |
| Viscosity | 1.71 cP📊 OPERA |
| Surface Tension | 26.968 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.301 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 | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 54.744 cm^3/mol📊 OPERA |
| Polarizability | 21.702 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.
