Citronellyl isovalerate (CAS 68922-10-1) — Sweet Middle Note Fragrance Ingredient
Citronellyl isovalerate
CAS 68922-10-1
What Is Citronellyl isovalerate?
Citronellyl isovalerate is a synthetic fragrance compound that mimics fruity, floral notes found in nature. You’ll encounter it in perfumes, body care products, and some flavored foods. This ingredient matters because it provides a cost-effective way to create complex fruity-floral accords without relying on natural extracts, making fragrances more accessible while maintaining quality.
Safety Profile
GENERALLY SAFEWhat Does Citronellyl isovalerate Smell Like?
Citronellyl isovalerate bursts with a juicy, tropical fruitiness reminiscent of ripe peaches and passionfruit, layered over a soft floral heart that evokes rose petals dipped in honey. As it evolves, the fragrance reveals a creamy, almost lactonic undertone that blends seamlessly with woody base notes. The dry-down leaves a delicate trail of candied citrus peel and sweet musk, making it particularly useful for creating long-lasting fruity-floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the solar floral theme, contributing a sun-kissed fruitiness that complements the white flowers and coconut notes.
Provides the jammy fruit facet that makes this gourmand floral so distinctive, blending with iris and patchouli.
Adds a sparkling fruity lift to the violet leaf and strawberry notes, creating youthful vibrancy.
Contributes to the addictive fruity-coffee accord, smoothing the transition between top and heart notes.
Used sparingly to enhance the citrus notes with a tropical fruit nuance that lasts into the dry-down.
2D Molecular Structure
SMILES: CC(C)CC(=O)OCCC(C)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Citronellyl isovalerate is an ester formed by the reaction of citronellol with isovaleric acid. As a synthetic molecule, it’s typically produced through acid-catalyzed esterification under controlled conditions. The compound belongs to the class of acyclic terpenoid esters, characterized by their fruity-floral odor profiles. Its molecular structure combines the ten-carbon skeleton of citronellol with the branched five-carbon isovalerate moiety, creating a compact yet impactful fragrance molecule. While not found in significant quantities in nature, it effectively mimics combinations of compounds found in tropical fruits and certain flowers.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.88 g/cm³ (estimated) |
| Solubility | Soluble in alcohol, oils; insoluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Fruity-floral modifier |
| Body Care | 0.5-1.5% | Up to 2% | Adds tropical nuance |
| Laundry | 0.1-0.5% | Up to 1% | Long-lasting fruity note |
| Candles | 2-4% | Up to 6% | Good heat stability |
Classic Accords
Tip: Use with ionones to create peachy effects or with lactones for tropical fruit accords.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions. Approved for all categories without limitations.
RIFM Assessment
Considered safe for current use levels based on RIFM’s ester category approach.
Sustainability
As a synthetic material, citronellyl isovalerate has minimal environmental impact compared to natural alternatives that might require extensive agricultural resources. Its production avoids the seasonal variability and geographic limitations of natural sources. The esterification process can be optimized for atom economy, reducing waste. Being petroleum-derived, its carbon footprint depends on the energy sources used in manufacturing.
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References
- Bauer et al. (2001). Common Fragrance and Flavor Materials. Wiley-VCH.
- IFRA Standards (2023). 49th Amendment. IFRA
- Sell (2006). The Chemistry of Fragrances. RSC Publishing.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 68922-10-1Physical Properties
| Molecular Weight | 240.38 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 5🔬 PubChem |
| Boiling Point | 237 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.616💻 Calculated |
| SMILES | CC(C)CC(=O)OCCC(C)CCC=C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | herbalrosetobaccowarm• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
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: DTXSID60867757
Physical Properties
| Molecular Weight | 240.387 g/mol🔬 EPA CompTox |
| Density | 0.867 g/cm^3📊 OPERA |
| Boiling Point | 237 °C🔬 EPA CTX |
| Melting Point | -35.799 °C📊 OPERA |
| Flash Point | 97.103 °C📊 OPERA |
| Refractive Index | 1.447 Dimensionless📊 OPERA |
| Molar Volume | 273.788 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.185 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 5.185 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 5.185 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 | 3.302 cP📊 OPERA |
| Surface Tension | 27.448 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.096 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 | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 73.135 cm^3/mol📊 OPERA |
| Polarizability | 28.993 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.
