Citronellyl isobutyrate (CAS 97-89-2) — Sweet Middle Note Fragrance Ingredient
Citronellyl isobutyrate
CAS 97-89-2
What Is Citronellyl isobutyrate?
Citronellyl isobutyrate is a synthetic fragrance ingredient commonly found in perfumes, soaps, and household products. It contributes a fruity, floral character reminiscent of roses and citrus. This ester is valued for its ability to add brightness and lift to fragrance compositions while enhancing longevity.
Safety Profile
GENERALLY SAFEWhat Does Citronellyl isobutyrate Smell Like?
Citronellyl isobutyrate opens with a burst of juicy grapefruit and ripe pear, quickly settling into a rosy heart with hints of lychee. The dry-down reveals a soft, musky-woody base that lingers close to the skin. Imagine biting into a sun-warmed peach while standing in a rose garden at twilight – this captures its luminous yet grounded character.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Provides the sparkling citrus-rose transition that defines this classic cologne, bridging the bergamot top to floral heart.
Used as a fruity modifier to soften the jasmine core and add diffusion to this modern floral.
2D Molecular Structure
SMILES: CC(CCOC(=O)C(C)C)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Citronellyl isobutyrate is an ester formed by the condensation of citronellol and isobutyric acid. Industrially produced via acid-catalyzed esterification, it belongs to the class of acyclic monoterpenoid esters. The molecule lacks chiral centers, making stereoisomerism irrelevant for its olfactory properties. Its synthesis typically employs zeolite catalysts for improved yield and purity.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | 250-252 °C |
| Density | 0.885-0.890 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | 0.5-8% | Floral-fruity modifier |
| Soap | 0.2-1% | 0.1-2% | Adds brightness |
Classic Accords
Tip: Use with ionones to create peachy-rose effects without excessive sweetness.
Alternatives & Comparisons
More citrusy and less fruity, preferred when cleaner top notes are needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (as of 49th Amendment).
RIFM Assessment
RIFM assessment confirms safe use at current industry levels.
Sustainability
Synthetic production avoids agricultural land use. The petrochemical feedstock raises carbon footprint concerns, though newer bio-based routes using fermented isobutyric acid are being developed.
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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 97-89-2Physical Properties
| Molecular Weight | 226.35 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.8🔬 PubChem |
| Boiling Point | 249 °C🔬 EPA CompTox |
| Flash Point | 100 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.673💻 Calculated |
| SMILES | CC(C)C(=O)OCCC(C)CCC=C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruityrosesweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| Citronellyl isobutyrate has a sweet, fruity and rose-like odor with a slightly sweet, apricot-like taste. -📖 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: DTXSID7052652
Physical Properties
| Molecular Weight | 226.36 g/mol🔬 EPA CompTox |
| Density | 0.874 g/cm^3🔬 EPA CTX |
| Boiling Point | 249 °C🔬 EPA CTX |
| Melting Point | -42.569 °C📊 OPERA |
| Flash Point | 104.8 °C🔬 EPA CTX |
| Refractive Index | 1.445 Dimensionless📊 OPERA |
| Molar Volume | 257.281 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.415 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.98 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.98 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.75 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.016 mmHg📊 OPERA |
| Viscosity | 2.824 cP📊 OPERA |
| Surface Tension | 27.028 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.077 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 | 68.502 cm^3/mol📊 OPERA |
| Polarizability | 27.156 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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