Octyl isovalerate (CAS 7786-58-5) — Sweet Top to middle Note Fragrance Ingredient
Octyl isovalerate
CAS 7786-58-5
What Is Octyl isovalerate?
Octyl isovalerate is a synthetic ester used in fragrances to add fruity, apple-like notes. It’s found in body sprays, detergents, and some fruit-flavored products. This ingredient matters because it provides a cost-effective way to create natural-smelling fruit accords without relying on volatile natural extracts that fade quickly.
Safety Profile
GENERALLY SAFEWhat Does Octyl isovalerate Smell Like?
Octyl isovalerate bursts with a crisp, juicy apple top note reminiscent of green apple skins. The heart reveals a creamier, almost banana-like fruitiness that softens into a subtle tropical nuance. Dry-down leaves a faintly waxy, pear-like impression that lingers close to the skin. The overall effect is like biting into a perfectly ripe Golden Delicious apple – neither too sweet nor too tart.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the primary apple note to create their photorealistic single-note fragrance. The long carbon chain provides better longevity than natural apple extracts.
Provides subtle fruity enhancement to the citrus top without overpowering. Blends seamlessly with the aquatic notes.
2D Molecular Structure
SMILES: CCCCCCCCOC(=O)CC(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Octyl isovalerate is an ester formed from isovaleric acid and octanol. The branched structure of the isovalerate moiety contributes to its distinctive fruity character. Industrially produced via acid-catalyzed esterification, this compound offers excellent stability compared to natural fruit extracts. The octyl chain length provides optimal balance between volatility and substantivity for fragrance applications.
Physical & Chemical Properties
| Boiling Point | 243-245 °C |
|---|---|
| Flash Point | >100 °C |
| Density | 0.86 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Body Sprays | 1-3% | 0.5-5% | Adds fruity lift without heaviness |
| Laundry Detergents | 0.1-0.5% | 0.05-1% | Survives wash cycles well |
Classic Accords
Tip: Use with bergamot to brighten or with vanillin to create candy-like effects.
Alternatives & Comparisons
More volatile with stronger green apple character. Better for short-lived top notes.
Less fruity, more pear-like. Works well in aquatic fragrances.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under IFRA 49th Amendment.
RIFM Assessment
RIFM assessment complete – no safety concerns at current usage levels.
Sustainability
Synthetic production avoids agricultural impacts. The manufacturing process is optimized for atom economy with minimal waste. Readily biodegradable under OECD test conditions.
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References
- PubChem Compound Summary for Octyl isovalerate PubChem CID: Not available
- IFRA Standards Library IFRA 49th Amendment
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID9064847
Physical Properties
| Molecular Weight | 214.349 g/mol🔬 EPA CompTox |
| Density | 0.86 g/cm^3🔬 EPA CTX |
| Boiling Point | 250 °C🔬 EPA CTX |
| Melting Point | -35.797 °C📊 OPERA |
| Flash Point | 102.792 °C📊 OPERA |
| Refractive Index | 1.432 Dimensionless📊 OPERA |
| Molar Volume | 246.982 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.115 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.115 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.115 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.56 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.014 mmHg📊 OPERA |
| Viscosity | 3.519 cP📊 OPERA |
| Surface Tension | 27.517 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.944 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 | 64.01 cm^3/mol📊 OPERA |
| Polarizability | 25.375 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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