Neryl isobutyrate (CAS 2345-24-6) — Floral Top to mid Note Fragrance Ingredient
Neryl isobutyrate
CAS 2345-24-6
What Is Neryl isobutyrate?
Neryl isobutyrate is a synthetic fragrance ingredient prized for its fresh, floral character with fruity undertones. You’ll encounter it in personal care products like shampoos and body washes, as well as in fine fragrances. This ester delivers a crisp, dewy quality that perfumers use to create naturalistic floral effects without relying on expensive essential oils.
Safety Profile
GENERALLY SAFEWhat Does Neryl isobutyrate Smell Like?
Neryl isobutyrate opens with a burst of crisp green apple peel and unripe pear, quickly revealing a rose-petal heart with dewy freshness. As it evolves, the fruity aspects soften into a delicate peony-like character, while a whisper of sweet citrus lingers in the drydown. The overall effect is like walking through an orchard at dawn – all wet petals and young fruit with a clean, almost shampoo-like brightness.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the grapefruit-quince top note while supporting the jasmine heart, creating a ‘morning dew on blossoms’ effect that defines this fragrance’s youthful elegance.
Provides the crisp aquatic floralcy that makes this fragrance so refreshing, blending seamlessly with mint and lemon to create a ‘cool water’ illusion.
2D Molecular Structure
SMILES: CC(C)C(=O)OC\C=C(\C)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Neryl isobutyrate is an ester formed from nerol (a monoterpenoid alcohol) and isobutyric acid. While theoretically present in some floral absolutes, commercial material is exclusively synthetic via esterification. The molecule’s compact structure gives it excellent volatility, while the branched isobutyrate group provides enhanced fruity character compared to straight-chain esters. Its stereochemistry (cis-configuration at the 2,3-double bond) is crucial for the fresh floral odor profile.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~230 °C (estimated) |
| Density | ~0.89 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Floral top note modifier |
| Personal Care | 0.5-1.5% | Up to 2% | Fresh floral character |
Classic Accords
Tip: Use with ionones to create photorealistic rose effects without rosiness.
Alternatives & Comparisons
When more honeyed floral character is desired, though lacks the green freshness of neryl isobutyrate.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under any IFRA standards.
RIFM Assessment
RIFM assessment confirms safe use at current industry levels.
Sustainability
As a fully synthetic material, neryl isobutyrate has minimal environmental impact in production. Being petroleum-derived, it avoids agricultural land use but depends on fossil feedstocks. Recent advances allow production via green chemistry routes using biocatalysis.
Explore Neryl isobutyrate
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
- Brenna et al. (2002). Biocatalytic preparation of natural flavours. Journal of Agricultural and Food Chemistry. PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 2345-24-6Physical Properties
| Molecular Weight | 224.34 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.5🔬 PubChem |
| Boiling Point | 135 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -0.873💻 Calculated |
| SMILES | CC(C)C(=O)OCC=C(C)CCC=C(C)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
Odor & Flavor
| Primary Descriptors | floralrosesweet• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
| Neryl isobutyrate has a delicate, sweet, rose-like fragrance with a slightly fruity undertone. It has a sweet, strawberry taste.📖 Fenaroli | |
Regulatory Status
| IOFI Classification | Nature Identical📖 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: DTXSID30883828
Physical Properties
| Molecular Weight | 224.344 g/mol🔬 EPA CompTox |
| Density | 0.89 g/cm^3🔬 EPA CTX |
| Boiling Point | 267.514 °C📊 OPERA |
| Melting Point | -34.447 °C📊 OPERA |
| Flash Point | 96.53 °C📊 OPERA |
| Refractive Index | 1.459 Dimensionless📊 OPERA |
| Molar Volume | 250.321 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.623 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.623 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.623 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.91 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.019 mmHg📊 OPERA |
| Viscosity | 2.987 cP📊 OPERA |
| Surface Tension | 27.346 dyn/cm📊 OPERA |
| Thermal Conductivity | 135.393 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 | 68.444 cm^3/mol📊 OPERA |
| Polarizability | 27.133 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.
