Pentyl acetate (CAS 628-63-7) — Sweet Top Note Fragrance Ingredient
Pentyl acetate
CAS 628-63-7
What Is Pentyl acetate?
Pentyl acetate is a synthetic fragrance compound with a distinct fruity, banana-like aroma. It’s commonly found in artificial flavorings and industrial fragrances. This ester is valued for its ability to add bright, sweet top notes that evoke tropical fruits and candy-like sweetness.
Safety Profile
GENERALLY SAFEWhat Does Pentyl acetate Smell Like?
Pentyl acetate bursts with an intense, almost artificial banana candy aroma – think banana Runts or bubblegum. The initial sweetness gradually softens into a smoother pear-like fruitiness, leaving a faint solvent-like edge that keeps it from becoming cloying. In drydown, it behaves like a fleeting top note, vanishing within hours but leaving a subtle waxy fruit impression.
2D Molecular Structure
SMILES: CCCCCOC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Pentyl acetate is a simple ester formed from acetic acid and pentanol. Industrially produced via Fischer esterification, it’s part of the acetate ester family known for fruity aromas. Unlike some chiral fragrance compounds, pentyl acetate’s odor profile isn’t significantly affected by stereochemistry. Its volatility and solubility follow typical ester behavior.
Physical & Chemical Properties
| Boiling Point | 149 °C |
|---|---|
| Density | 0.876 g/cm³ |
| Vapor Pressure | 3.7 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Food Flavoring | 0.1-1% | Up to 5% | Artificial fruit flavors |
| Industrial Fragrance | 2-5% | Up to 10% | Solvent carrier |
Classic Accords
Tip: Use to boost initial fruit impact but layer with longer-lasting esters for persistence.
Alternatives & Comparisons
More banana-dominant with similar volatility but slightly sweeter profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions.
RIFM Assessment
Considered safe at current usage levels by RIFM.
Sustainability
As a petroleum-derived synthetic, pentyl acetate’s environmental impact comes from fossil fuel feedstocks. Production is energy-efficient but not renewable. Biotech routes using fermentation-derived alcohols are being explored.
Explore Pentyl acetate
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References
- PubChem Compound Summary for Pentyl acetate PubChem CID XXXXX
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorLayer 3 · Practical
- Odor Profile: banana, ethereal, fruity
- Molecular Weight: 130.18 g/mol
- LogP (XLogP): 1.90
Ingredient Data Sheet
CAS 628-63-7Physical Properties
| Molecular Weight | 130.18 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.9🔬 PubChem |
| Boiling Point | 146.1 °C🔬 EPA CompTox |
| Vapor Pressure | 5.17 mmHg @ 25°C📊 OPERA |
| Flash Point | 32.8 °C🔬 EPA CompTox |
| Involatility Index | 0.4884💻 Calculated |
| log Kp (skin permeability) | -2.145💻 Calculated |
| SMILES | CCCCCOC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | bananaetherealfruity• leffingwell |
| Functional Groups | esterether💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 1.8712 ppm (n=43)📖 van Gemert |
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: DTXSID1027263
Physical Properties
| Molecular Weight | 130.187 g/mol🔬 EPA CompTox |
| Density | 0.876 g/cm^3🔬 EPA CTX |
| Boiling Point | 148.779 °C🔬 EPA CTX |
| Melting Point | -68.723 °C🔬 EPA CTX |
| Flash Point | 29.766 °C🔬 EPA CTX |
| Refractive Index | 1.406 Dimensionless📊 OPERA |
| Molar Volume | 147.565 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.287 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.408 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.408 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.12 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.013 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 3.935 mmHg🔬 EPA CTX |
| Viscosity | 0.845 cP📊 OPERA |
| Surface Tension | 26.202 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.518 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 36.254 cm^3/mol📊 OPERA |
| Polarizability | 14.372 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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