Neryl butyrate (CAS 999-40-6) — Sweet Top to middle Note Fragrance Ingredient
Neryl butyrate
CAS 999-40-6
What Is Neryl butyrate?
Neryl butyrate is a synthetic fragrance compound that mimics the fruity-floral character found in nature. You’ll encounter it in perfumes, soaps, and air fresheners where a bright, rosy-fruity note is desired. This ester matters because it provides perfumers with a stable, cost-effective alternative to natural extracts, allowing consistent quality across batches while maintaining a natural-smelling profile.
Safety Profile
GENERALLY SAFEWhat Does Neryl butyrate Smell Like?
Neryl butyrate bursts with a juicy, pear-like sweetness underscored by dewy rose petals. The opening is distinctly fruity – imagine biting into a perfectly ripe apricot with hints of pineapple. As it evolves, the floral heart emerges like a bouquet of tea roses dusted with citrus zest. The dry-down reveals a soft, musky-woody base that lingers close to the skin. This ester behaves like sunlight through stained glass – refracting between fruity, floral, and slightly green dimensions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to amplify the quince-jasmine accord, adding a candied fruitiness that bridges the citrus top and floral heart.
Contributes to the gourmand-floral signature with its peachy-rose character that complements the patchouli base.
2D Molecular Structure
SMILES: CCCC(=O)OC\C=C(\C)CCC=C(C)C
Chemistry, Properties & Perfumer Guide
The Chemistry
Neryl butyrate is a monoterpene ester formed by the condensation of nerol (a cis-isomer of geraniol) with butyric acid. Industrially synthesized via acid-catalyzed esterification, this chiral molecule exists as a single enantiomer in commercial production. The butyrate moiety enhances the molecule’s volatility and fruity character compared to neryl acetate. Being synthetic, it avoids the compositional variability of natural sources while precisely replicating the desired odor profile.
Physical & Chemical Properties
| Boiling Point | ~250 °C (estimated) |
|---|---|
| Density | ~0.89 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | 0.5-5% | Adds fruity lift to floral compositions |
| Soap | 0.5-1% | 0.2-2% | Stable in alkaline formulations |
Classic Accords
Tip: Use in trace amounts (<0.5%) with citrus oils to prevent soapy off-notes.
Alternatives & Comparisons
For a greener, less fruity rose character with better diffusion.
When a sharper, more citrusy trans-isomer is preferred over the softer cis-configuration.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (48th Amendment).
RIFM Assessment
Considered safe as used in current fragrance practices (RIFM 2015).
Sustainability
As a synthetic material, neryl butyrate reduces pressure on natural resources while offering consistent quality. Production typically uses bio-derived nerol from turpentine fractions, making it more sustainable than petroleum-based alternatives. The esterification process has been optimized for minimal waste generation.
Explore Neryl butyrate
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
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 errorPhysicochemical Properties
DTXSID: DTXSID60883634
Physical Properties
| Molecular Weight | 224.344 g/mol🔬 EPA CompTox |
| Density | 0.895 g/cm^3📊 OPERA |
| Boiling Point | 239.5 °C🔬 EPA CTX |
| Melting Point | -40.827 °C📊 OPERA |
| Flash Point | 99.528 °C📊 OPERA |
| Refractive Index | 1.46 Dimensionless📊 OPERA |
| Molar Volume | 249.944 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.643 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.643 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.643 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 | 0.008 mmHg📊 OPERA |
| Viscosity | 3.011 cP📊 OPERA |
| Surface Tension | 27.798 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.481 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 | 68.485 cm^3/mol📊 OPERA |
| Polarizability | 27.15 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.
![Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2,2-bis[[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropoxy]methyl]- -1,3-propanediyl ester (CAS 6683-19-8) — Citrus Fixative Note Fragrance Ingredient](https://thegoodscents.company/wp-content/uploads/2026/04/benzenepropanoic-acid-3-5-bis-1-768x439.webp)
