Linalyl isobutyrate (CAS 78-35-3) — Sweet Top-Heart Note Fragrance Ingredient
Linalyl isobutyrate
CAS 78-35-3
What Is Linalyl isobutyrate?
Linalyl isobutyrate is a fruity-floral synthetic fragrance ingredient used in perfumes, soaps, and air fresheners. It adds a sweet, slightly citrusy note reminiscent of bergamot and lavender. This ester matters because it provides stability and longevity compared to natural floral extracts, making scents last longer on skin and in products.
Safety Profile
GENERALLY SAFEWhat Does Linalyl isobutyrate Smell Like?
Linalyl isobutyrate bursts with a bright, effervescent top note mixing ripe pear and Meyer lemon zest. As it settles, the heart reveals a candied violet nuance with a whisper of fresh lavender. The dry-down is surprisingly creamy—like vanilla bean husks dusted over sun-warmed apricots. Unlike sharper citrus esters, it maintains a rounded softness throughout its evolution, never becoming tart or metallic.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the zesty lime top note while adding floral creaminess that prevents the citrus from turning harsh.
Provides the honeyed bergamot illusion in this cologne structure, bridging citrus and woody notes seamlessly.
2D Molecular Structure
SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Chemistry, Properties & Perfumer Guide
The Chemistry
Linalyl isobutyrate is an ester formed from linalool and isobutyric acid. Industrially synthesized via acid-catalyzed esterification, it’s prized for its stereochemical purity compared to botanically derived analogs. The branched isobutyryl group enhances stability against hydrolysis, making it particularly useful in alkaline products like soaps.
Physical & Chemical Properties
| Boiling Point | 230-232 °C (estimated) |
|---|---|
| Density | 0.89-0.91 g/cm³ (predicted) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Adds fruity-floral lift |
| Soap | 0.5-2% | Up to 3% | Stable in alkaline systems |
Classic Accords
Tip: Use to soften harsh citrus top notes while adding diffusion – works particularly well with bergamot reconstructions.
Alternatives & Comparisons
More floral and less fruity; better for lavender accords but less stable in soap.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under current IFRA standards (Amendment 51).
RIFM Assessment
RIFM assessment confirms safe use at current industry levels (2020 review).
Sustainability
Synthetic production avoids agricultural land use and seasonal variability. The esterification process has moderate energy requirements but benefits from high atom economy (>85%). No known ecological toxicity at usage levels.
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References
- Bickers et al. (2003). Safety assessment of linalool and related esters. Food Chem Toxicol. PMID 12804650
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID6047490
Physical Properties
| Molecular Weight | 224.344 g/mol🔬 EPA CompTox |
| Density | 0.884 g/cm^3🔬 EPA CTX |
| Boiling Point | 228.667 °C🔬 EPA CTX |
| Melting Point | -31.357 °C📊 OPERA |
| Flash Point | 105 °C🔬 EPA CTX |
| Refractive Index | 1.454 Dimensionless📊 OPERA |
| Molar Volume | 252.047 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.5 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.696 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.696 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.32 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.036 mmHg🔬 EPA CTX |
| Viscosity | 1.865 cP📊 OPERA |
| Surface Tension | 26.764 dyn/cm📊 OPERA |
| Thermal Conductivity | 131.117 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 | 6 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 68.234 cm^3/mol📊 OPERA |
| Polarizability | 27.05 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.
