Octyl crotonate (CAS 22874-79-9) — Green Top Note Fragrance Ingredient
Octyl crotonate
CAS 22874-79-9
What Is Octyl crotonate?
Octyl crotonate is a synthetic fragrance ingredient used in perfumes and personal care products. It contributes a fruity, slightly green aroma that enhances freshness in formulations. This ester is valued for its ability to add a crisp, diffusive top note that blends well with citrus and herbal accords.
Safety Profile
USE WITH AWARENESSWhat Does Octyl crotonate Smell Like?
Octyl crotonate opens with a burst of crisp green apple peel and underripe pear, underscored by a subtle vinyl-like sharpness. As it evolves, the heart reveals a waxy, slightly floral character reminiscent of magnolia petals. The dry-down is clean and transparent, leaving a faint trace of crushed stems and dewy leaves. Its moderate tenacity makes it ideal for creating airy, naturalistic top notes that don’t overwhelm compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the crisp, just-brewed tea leaves impression, adding a subtle fruity sharpness that complements the citrus top notes.
Provides a green, slightly unripe mango facet that integrates with the grapefruit and tomato leaf accord.
2D Molecular Structure
SMILES: CCCCCCCCOC(=O)C=CC
Chemistry, Properties & Perfumer Guide
The Chemistry
Octyl crotonate is an ester formed from crotonic acid and octanol. As a synthetic material, it’s typically produced via acid-catalyzed esterification. The molecule features an α,β-unsaturated carbonyl group that contributes to its reactivity and distinctive odor profile. Its moderate chain length provides optimal volatility for top note applications while maintaining sufficient persistence.
Physical & Chemical Properties
| Boiling Point | Not available |
|---|---|
| Density | Not available |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Adds crisp green accents |
| Functional Fragrance | 0.1-0.5% | Up to 1% | Used in detergents for fresh notes |
Classic Accords
Tip: Use with aldehydes C-8 to C-12 to create sparkling green effects.
Alternatives & Comparisons
Shorter chain version with brighter, more citrusy character. Better for lemon-lime accords but less persistent.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to octyl crotonate (as of 51st Amendment).
GHS Classification
RIFM Assessment
RIFM has evaluated octyl crotonate and found it safe for current fragrance use levels.
Sustainability
As a synthetic material, octyl crotonate has consistent quality and doesn’t require agricultural land. Production typically uses petrochemical feedstocks, though bio-based routes are being explored. Its efficient use at low concentrations minimizes environmental impact.
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References
- Bickers et al. (2003). The safety assessment of fragrance materials. Regulatory Toxicology and Pharmacology. PMID 14623481
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 22874-79-9Physical Properties
| Molecular Weight | 198.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.2🔬 PubChem |
| Boiling Point | 241 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0178 mmHg @ 25°C📊 OPERA |
| Flash Point | 118.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0014💻 Calculated |
| log Kp (skin permeability) | -0.928💻 Calculated |
| SMILES | CCCCCCCCOC(=O)C=CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 3.8 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | citrusgreen• leffingwell |
| Functional Groups | esteretheralkene💻 RDKit |
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: DTXSID3051880
Physical Properties
| Molecular Weight | 198.306 g/mol🔬 EPA CompTox |
| Density | 0.898 g/cm^3📊 OPERA |
| Boiling Point | 250.505 °C📊 OPERA |
| Melting Point | -34.459 °C📊 OPERA |
| Flash Point | 124.304 °C📊 OPERA |
| Refractive Index | 1.444 Dimensionless📊 OPERA |
| Molar Volume | 223.713 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.341 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.341 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.341 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.95 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.013 mmHg📊 OPERA |
| Surface Tension | 28.485 dyn/cm📊 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 | 8 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 59.476 cm^3/mol📊 OPERA |
| Polarizability | 23.578 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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