3-Octanone (CAS 106-68-3) — Green Middle Note Fragrance Ingredient
3-Octanone
CAS 106-68-3
What Is 3-Octanone?
3-Octanone is a synthetic ketone used in perfumery for its mushroom-like, earthy aroma. You’ll encounter it in fragrances aiming for damp forest or truffle-like nuances. This ingredient matters because it provides a unique fungal facet that’s difficult to achieve naturally, adding depth to woody and earthy compositions.
Safety Profile
GENERALLY SAFEWhat Does 3-Octanone Smell Like?
3-Octanone delivers an unmistakable fungal character reminiscent of damp forest floors and wild mushrooms. The aroma evolves from an initial sharp, almost cheesy pungency to a softer, earthy heart with subtle metallic undertones. In drydown, it leaves a lingering impression of wet tree bark and truffles, blending seamlessly with woody bases. The scent profile is simultaneously organic and slightly industrial – like the intersection of decaying leaves and laboratory glassware.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as the core mushroom accord, providing the authentic damp fungal character that defines this photorealistic fragrance.
Contributes subtle earthy undertones that complement the fragrance’s mineral and woody character.
2D Molecular Structure
SMILES: CCCCCC(=O)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Octanone is a medium-chain aliphatic ketone with the molecular formula C8H16O. It’s typically synthesized through oxidation of 3-octanol or via Friedel-Crafts acylation. The molecule features a carbonyl group at the 3-position, which contributes to its distinctive odor profile. While not found abundantly in nature, trace amounts occur in some fungi and fermented products. The compound’s relatively simple structure makes it accessible through multiple synthetic routes, with industrial production favoring cost-effective catalytic processes.
Physical & Chemical Properties
| Boiling Point | 167-169 °C |
|---|---|
| Density | 0.82 g/cm³ |
| Vapor Pressure | 1.5 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-1% | Up to 3% | Used sparingly for earthy accents |
| Functional Fragrance | 0.05-0.5% | Up to 1% | Adds naturalistic mushroom notes |
Classic Accords
Tip: Use in trace amounts to avoid overwhelming compositions – start at 0.1% and adjust upward carefully.
Alternatives & Comparisons
Provides similar mushroom character with additional green, metallic nuances. More potent – use at lower concentrations.
Offers intense earthy-petrichor effects when a rain-soaked soil character is desired.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA standards.
RIFM Assessment
Evaluated by RIFM with no significant safety concerns at current usage levels.
Sustainability
As a synthetic material, 3-Octanone production doesn’t rely on natural resources. Modern synthesis routes aim for atom economy and reduced waste. The compound’s stability and moderate volatility contribute to good environmental performance in finished products.
Explore 3-Octanone
Browse essential oils and aroma compounds.
Browse on iHerb →Affiliate disclosure: we may earn a small commission at no extra cost to you.
References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090772
- Arctander, S. (1969). Perfume and Flavor Chemicals. Allured Publishing. ASIN B0006BX8AK
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 106-68-3Physical Properties
| Molecular Weight | 128.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.3🔬 PubChem |
| Boiling Point | 167 °C🔬 EPA CompTox |
| Vapor Pressure | 2 mmHg @ 25°C📊 OPERA |
| Flash Point | 46.1 °C🔬 EPA CompTox |
| Involatility Index | 0.1904💻 Calculated |
| log Kp (skin permeability) | -1.849💻 Calculated |
| SMILES | CCCCCC(=O)CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | earthyfruityherbal• leffingwell |
| Functional Groups | ketone💻 RDKit |
| 3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender.📖 Fenaroli | |
Sensory Thresholds
| Odor Detection Threshold | 0.0281 ppm (n=10)📖 van Gemert |
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: DTXSID3041954
Physical Properties
| Molecular Weight | 128.215 g/mol🔬 EPA CompTox |
| Density | 0.821 g/cm^3🔬 EPA CTX |
| Boiling Point | 167.7 °C🔬 EPA CTX |
| Melting Point | -23 °C🔬 EPA CTX |
| Flash Point | 50.189 °C🔬 EPA CTX |
| Refractive Index | 1.411 Dimensionless📊 OPERA |
| Molar Volume | 157.709 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.483 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.483 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.483 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.02 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 2.635 mmHg🔬 EPA CTX |
| Viscosity | 0.877 cP📊 OPERA |
| Surface Tension | 26.03 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.947 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 | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 39.141 cm^3/mol📊 OPERA |
| Polarizability | 15.517 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.
Related Research
- Acetic acid, cyano-, reaction products with 10-undecenal (CAS 124358-45-8) — Green Middle Note Fragrance Ingredient
- Cinnamon bark oil, Laos (CAS 97659-68-2) — Spicy Heart Note Fragrance Ingredient
- Acetoxydihydrodicyclopentadiene (Mixture of Isomers) (CAS 54830-99-8) — Woody Base Note Fragrance Ingredient
- p-(2,2-Dimethoxyethyl)toluene (CAS 42866-91-1) — Woody Middle Note Fragrance Ingredient
