3-Methyl-2-butanone (CAS 563-80-4) — Sweet Top Note Fragrance Ingredient
3-Methyl-2-butanone
CAS 563-80-4
What Is 3-Methyl-2-butanone?
3-Methyl-2-butanone is a synthetic ketone used in perfumery for its fruity, ethereal odor. It is commonly found in industrial fragrances and some consumer products. This ingredient matters because it provides a cost-effective way to add fruity top notes to fragrances without using natural extracts.
Safety Profile
GENERALLY SAFEWhat Does 3-Methyl-2-butanone Smell Like?
3-Methyl-2-butanone has a sharp, fruity odor reminiscent of apples and bananas with a slight ethereal undertone. It evolves quickly on the skin, starting with a bright, almost metallic fruity top note that settles into a softer, sweeter heart. The dry-down is minimal, leaving a faint trace of its initial character.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to create a synthetic fruity top note that is cost-effective and stable in industrial formulations.
2D Molecular Structure
SMILES: CC(C)C(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Methyl-2-butanone is a simple ketone with a five-carbon chain. It is synthesized through the oxidation of 3-methyl-2-butanol or via catalytic dehydrogenation. Its structure allows for easy volatility, making it ideal for top notes in fragrances.
Physical & Chemical Properties
| Boiling Point | 94-96 °C |
|---|---|
| Density | 0.805 g/cm³ |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrances | 1-5% | Up to 10% | Provides fruity top notes |
| Consumer Products | 0.5-2% | Up to 5% | Used in air fresheners and cleaners |
Classic Accords
Tip: Use in small amounts to avoid overpowering the fragrance.
Alternatives & Comparisons
Similar fruity odor but with a slightly sweeter profile.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA.
GHS Classification
RIFM Assessment
RIFM has assessed this ingredient as safe for use in fragrances at current levels.
Sustainability
3-Methyl-2-butanone is synthesized from petrochemical sources, making its environmental impact dependent on the sustainability of these feedstocks. Efforts to produce it from bio-based sources are ongoing.
Explore 3-Methyl-2-butanone
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References
- PubChem. 3-Methyl-2-butanone. PubChem CID
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0022062
Physical Properties
| Molecular Weight | 86.134 g/mol🔬 EPA CompTox |
| Density | 0.812 g/cm^3🔬 EPA CTX |
| Boiling Point | 93.955 °C🔬 EPA CTX |
| Melting Point | -92.277 °C🔬 EPA CTX |
| Flash Point | 3.047 °C🔬 EPA CTX |
| Refractive Index | 1.381 Dimensionless📊 OPERA |
| Molar Volume | 108.566 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.931 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.82 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.82 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.04 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.719 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 50.658 mmHg🔬 EPA CTX |
| Viscosity | 0.438 cP📊 OPERA |
| Surface Tension | 22.748 dyn/cm📊 OPERA |
| Thermal Conductivity | 136.629 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 | 1 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 25.201 cm^3/mol📊 OPERA |
| Polarizability | 9.991 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.
