2-Octanone (CAS 111-13-7) — Sweet Middle Note Fragrance Ingredient
2-Octanone
CAS 111-13-7
What Is 2-Octanone?
2-Octanone is a synthetic fragrance ingredient often found in cleaning products and some perfumes. It contributes a fresh, slightly fruity note that blends well with other ingredients. This molecule is valued for its ability to add subtle complexity without overpowering a fragrance. It helps create balanced scent profiles in household and personal care products.
Safety Profile
GENERALLY SAFEWhat Does 2-Octanone Smell Like?
2-Octanone presents a clean, slightly waxy aroma with fruity undertones reminiscent of overripe bananas and fresh mushrooms. The initial burst has a sharp, almost metallic edge that quickly softens into a warm, nutty character. As it dries down, it reveals subtle dairy-like nuances, creating an interesting bridge between fruity and fatty olfactory spaces. The overall effect is unobtrusive yet complex, making it excellent for adding depth without dominating a composition.
2D Molecular Structure
SMILES: CCCCCCC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Octanone is a medium-chain ketone with eight carbon atoms. It belongs to the aliphatic ketone family, structurally similar to naturally occurring ketones found in some fruits and dairy products. Industrially, it’s synthesized through oxidation of 2-octanol or by Friedel-Crafts acylation. The molecule lacks chirality, making synthesis straightforward without stereochemical complications. Its relatively simple structure contributes to good stability in formulations while maintaining sufficient volatility for fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Background modifier |
| Fine Fragrance | 0.1-1% | Up to 3% | Supporting note |
Classic Accords
Tip: Use in trace amounts to enhance creamy facets without adding heaviness.
Alternatives & Comparisons
Offers similar characteristics with longer persistence and more pronounced waxy notes.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply to 2-Octanone under current standards.
RIFM Assessment
RIFM evaluation finds 2-Octanone safe for current fragrance use levels.
Sustainability
As a synthetic material, 2-Octanone production avoids natural resource depletion. Modern manufacturing processes minimize environmental impact through efficient catalysis and solvent recovery. The material’s effectiveness at low concentrations contributes to sustainable formulation practices by reducing total fragrance load in products.
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Ingredient Data Sheet
CAS 111-13-7Physical Properties
| Molecular Weight | 128.21 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.4🔬 PubChem |
| Boiling Point | 173.5 °C🔬 EPA CompTox |
| Vapor Pressure | 1.35 mmHg @ 25°C📊 OPERA |
| Flash Point | 51.7 °C🔬 EPA CompTox |
| Involatility Index | 0.1285💻 Calculated |
| log Kp (skin permeability) | -1.778💻 Calculated |
| SMILES | CCCCCCC(=O)C🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | applefattyfruitygreen• leffingwell |
| Functional Groups | ketone💻 RDKit |
| “extent, be made for the corresponding ketone: Enormous variations in odor description seem to indicate wide variation in olfactory (and chemical) quality of this ketone from different manufacturers. Description range from "harsh-gassy-metallic" to floral-green-fruity.”📖 Arctander | |
| 2-Octanone has a floral and bitter, green, fruity (unripe apple) odor and bitter, camphoraceous taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Bitter-camphoraceous taste in concentrations higher than 10 ppm. The ketone is also used in flavor compositions for imitation Apple, and in various fruit complexes, cheese flavors, etc. Concentration is normally as low as 0.1 to 5 ppm in the finished product.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.1546 ppm (n=3)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2802⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| 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: DTXSID4021927
Physical Properties
| Molecular Weight | 128.215 g/mol🔬 EPA CompTox |
| Density | 0.818 g/cm^3🔬 EPA CTX |
| Boiling Point | 173.3 °C🔬 EPA CTX |
| Melting Point | -15.355 °C🔬 EPA CTX |
| Flash Point | 56.494 °C🔬 EPA CTX |
| Refractive Index | 1.411 Dimensionless📊 OPERA |
| Molar Volume | 157.709 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.37 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.44 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.44 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.56 Log10 unitless📊 OPERA |
| Water Solubility | 0.008 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 1.538 mmHg🔬 EPA CTX |
| Viscosity | 1.037 cP📊 OPERA |
| Surface Tension | 26.126 dyn/cm📊 OPERA |
| Thermal Conductivity | 138.906 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.
