3-Octyl acetate (CAS 4864-61-3) — Citrus Top-middle Note Fragrance Ingredient
3-Octyl acetate
CAS 4864-61-3
What Is 3-Octyl acetate?
3-Octyl acetate is a synthetic fragrance ingredient commonly found in perfumes, body sprays, and household products. It contributes fresh, fruity notes reminiscent of citrus and green apples. This versatile molecule helps create bright, uplifting openings in fragrances while adding natural-seeming freshness to functional products like detergents and air fresheners.
Safety Profile
GENERALLY SAFEWhat Does 3-Octyl acetate Smell Like?
3-Octyl acetate bursts with a crisp, green-fruity character – imagine peeling a just-ripe Granny Smith apple with hints of underripe banana. The initial sharpness quickly settles into a watery-fresh melon rind note, lingering as a clean laundry-like musk. Unlike simpler esters, it maintains dimensional freshness without turning soapy, evolving from tart top notes to a slightly waxy, cucumber-like drydown that blends seamlessly with floral and citrus accords.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a crisp modifier in the citrus opening, enhancing the natural freshness of Sicilian lemon without the volatility of traditional citrus top notes.
Provides the ‘dewy green’ facet in this aromatic tonic, mimicking crushed plant stems while avoiding harsh herbal qualities.
2D Molecular Structure
SMILES: CCCCCC(CC)OC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Octyl acetate belongs to the ester class, synthesized through Fischer esterification of octan-3-ol with acetic acid. The branched alkyl chain creates steric hindrance that slows hydrolysis compared to linear acetates. While not found in significant quantities in nature, its structural analogs occur in apple and melon volatiles. The chiral center at C-3 means commercial material is typically a racemic mixture, though enantiopure forms show subtle odor differences.
Physical & Chemical Properties
| Boiling Point | 198-200 °C |
|---|---|
| Density | 0.865 g/cm³ |
| Refractive Index | 1.415-1.417 |
| Flash Point | 78 °C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Freshness enhancer |
| Functional Products | 0.1-1% | Up to 2% | Clean, non-soapy freshness |
Classic Accords
Tip: Use to extend citrus top notes while avoiding aldehyde harshness.
Alternatives & Comparisons
More volatile with simpler apple note; use when faster evaporation is desired.
Alcohol precursor with earthier profile; for less sweet applications.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions (48th Amendment).
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels.
Sustainability
Synthesized from petrochemical feedstocks but requires minimal energy input due to efficient esterification process. Not known to bioaccumulate. Biodegradation studies show >80% breakdown in 28 days under OECD 301 conditions.
Explore 3-Octyl acetate
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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 errorPhysicochemical Properties
DTXSID: DTXSID30863463
Physical Properties
| Molecular Weight | 172.268 g/mol🔬 EPA CompTox |
| Density | 0.858 g/cm^3🔬 EPA CTX |
| Boiling Point | 198.938 °C📊 OPERA |
| Melting Point | -51.392 °C📊 OPERA |
| Flash Point | 71.007 °C📊 OPERA |
| Refractive Index | 1.421 Dimensionless📊 OPERA |
| Molar Volume | 197.462 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.554 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.554 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.554 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.97 Log10 unitless📊 OPERA |
| Water Solubility | 0.001 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.467 mmHg📊 OPERA |
| Viscosity | 1.486 cP📊 OPERA |
| Surface Tension | 26.57 dyn/cm📊 OPERA |
| Thermal Conductivity | 134.826 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 | 50.111 cm^3/mol📊 OPERA |
| Polarizability | 19.866 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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