3-Hexanone (CAS 589-38-8) — Green Top Note Fragrance Ingredient
3-Hexanone
CAS 589-38-8
What Is 3-Hexanone?
3-Hexanone is a synthetic ketone used in perfumery for its fresh, fruity-green aroma. It’s found in trace amounts in some fruits and is primarily manufactured for industrial fragrance use. This ingredient matters because it provides a cost-effective, stable alternative to natural green notes, allowing perfumers to create crisp, modern accords without relying on volatile plant extracts.
Safety Profile
GENERALLY SAFEWhat Does 3-Hexanone Smell Like?
3-Hexanone opens with a sharp, electrifying greenness reminiscent of crushed stems and unripe bananas. The initial pungency settles into a cleaner, slightly sweeter character over time – imagine the moment when freshly cut grass starts drying in the sun. While not overly complex, it provides an excellent ‘chemical freshness’ that persists longer than many natural green notes.
2D Molecular Structure
SMILES: CCCC(=O)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Hexanone is a simple aliphatic ketone with the formula C6H12O. Industrially produced via oxidation of hexanes or through Friedel-Crafts acylation reactions. The symmetrical structure gives it stability against oxidation compared to similar unsaturated compounds. While naturally occurring in some fruits, commercial production is entirely synthetic due to the impracticality of extraction.
Physical & Chemical Properties
| Boiling Point | 127 °C |
|---|---|
| Density | 0.81 g/cm³ |
| Vapor Pressure | 11.3 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Provides clean green character |
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as modifier in citrus/floral tops |
Classic Accords
Tip: Use sparingly to avoid excessive sharpness – works best when slightly masked by citrus or white florals.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No restrictions under current IFRA standards.
GHS Classification
RIFM Assessment
RIFM assessment confirms safe use at current industry levels.
Sustainability
As a petrochemical derivative, 3-hexanone has higher carbon footprint than bio-based alternatives. However, its synthetic production avoids agricultural land use and provides consistent quality. Future green chemistry routes using bioethanol feedstocks are under development.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 589-38-8Physical Properties
| Molecular Weight | 100.16 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.2🔬 PubChem |
| Boiling Point | 123 °C🔬 EPA CompTox |
| Vapor Pressure | 13.9 mmHg @ 25°C📊 OPERA |
| Flash Point | 23 °C🔬 EPA CompTox |
| Involatility Index | 1.4969💻 Calculated |
| log Kp (skin permeability) | -2.459💻 Calculated |
| SMILES | CCCC(=O)CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | etherealgrape• leffingwell |
| Functional Groups | ketone💻 RDKit |
| 3-Hexanone has an ethereal, grape, wine-like odor.📖 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: DTXSID2021608
Physical Properties
| Molecular Weight | 100.161 g/mol🔬 EPA CompTox |
| Density | 0.813 g/cm^3🔬 EPA CTX |
| Boiling Point | 123.333 °C🔬 EPA CTX |
| Melting Point | -55.318 °C🔬 EPA CTX |
| Flash Point | 23.65 °C🔬 EPA CTX |
| Refractive Index | 1.395 Dimensionless📊 OPERA |
| Molar Volume | 124.696 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.45 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.419 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.419 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.62 Log10 unitless📊 OPERA |
| Water Solubility | 0.147 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 13.914 mmHg🔬 EPA CTX |
| Viscosity | 0.507 cP📊 OPERA |
| Surface Tension | 24.707 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.114 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 29.876 cm^3/mol📊 OPERA |
| Polarizability | 11.844 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.
