Vanillin isobutyrate (CAS 20665-85-4) — Sweet Middle Note Fragrance Ingredient
Vanillin isobutyrate
CAS 20665-85-4
What Is Vanillin isobutyrate?
Vanillin isobutyrate is a synthetic fragrance compound used to enhance vanilla-like scents in perfumes, candles, and baked goods. It’s often found in gourmand fragrances and food flavorings. This ingredient matters because it provides a more stable vanilla note than natural vanillin, with added fruity nuances that make scents more complex.
Safety Profile
GENERALLY SAFEWhat Does Vanillin isobutyrate Smell Like?
Vanillin isobutyrate opens with a rich, creamy vanilla sweetness reminiscent of warm custard, quickly revealing a fruity-isobutyrric twist that adds depth. The dry-down retains the vanilla core but with a smoother, slightly woody finish. Compared to pure vanillin, it’s less sharp and more rounded, like vanilla bean paste versus extract.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to create a boozy vanilla accord that avoids cloying sweetness, blending with rum and benzoin for a sophisticated gourmand effect.
Provides the vanilla heart with fruity facets that balance the citrus top notes, creating a more dynamic vanilla interpretation.
2D Molecular Structure
SMILES: COC1=C(OC(=O)C(C)C)C=CC(C=O)=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Vanillin isobutyrate is an ester formed by the reaction of vanillin with isobutyric acid. As a synthetic derivative, it offers improved stability over natural vanillin. The isobutyrate group modifies the parent molecule’s properties, lowering volatility while introducing new olfactory characteristics. This modification makes it particularly useful in formulations requiring sustained vanilla notes.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Solubility | Soluble in alcohol, insoluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Vanilla modifier |
| Candles | 0.5-2% | Up to 3% | Heat-stable vanilla note |
Classic Accords
Tip: Use to round out harsh vanilla notes in gourmand compositions.
Alternatives & Comparisons
For stronger vanilla impact when more projection is needed, though less fruity nuance.
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 at current usage levels by RIFM.
Sustainability
As a synthetic material, vanillin isobutyrate doesn’t rely on vanilla bean cultivation. Production avoids the environmental pressures associated with natural vanilla farming, though petrochemical feedstocks are required.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 20665-85-4Physical Properties
| Molecular Weight | 222.24 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.1🔬 PubChem |
| Boiling Point | 165 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0002 mmHg @ 25°C📊 OPERA |
| Flash Point | 168 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.565💻 Calculated |
| SMILES | CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | sweetvanillawoody• leffingwell |
| Functional Groups | aldehydeesteretheraromatic💻 RDKit |
| Vanillin isobutyrate has a heavy, sweet, vanillin, nutmeg odor.📖 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: DTXSID9047201
Physical Properties
| Molecular Weight | 222.24 g/mol🔬 EPA CompTox |
| Density | 1.133 g/cm^3🔬 EPA CTX |
| Boiling Point | 293 °C🔬 EPA CTX |
| Melting Point | 29 °C🔬 EPA CTX |
| Flash Point | 168 °C🔬 EPA CTX |
| Refractive Index | 1.527 Dimensionless📊 OPERA |
| Molar Volume | 196.121 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.178 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.178 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.178 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.23 Log10 unitless📊 OPERA |
| Water Solubility | 0.003 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Viscosity | 9.644 cP📊 OPERA |
| Surface Tension | 37.77 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.924 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 60.25 cm^3/mol📊 OPERA |
| Polarizability | 23.885 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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