2-Pentanone (CAS 107-87-9) — Citrus Top Note Fragrance Ingredient
2-Pentanone
CAS 107-87-9
What Is 2-Pentanone?
2-Pentanone is a synthetic solvent with a sharp, fruity odor commonly used in industrial applications and some fragrance formulations. It’s found in cleaning products and as a chemical intermediate. While not a major fragrance ingredient, it contributes to certain synthetic accords where a sharp, ketonic character is desired.
Safety Profile
USE WITH AWARENESSWhat Does 2-Pentanone Smell Like?
2-Pentanone presents a sharp, penetrating aroma reminiscent of acetone with fruity undertones. Its initial burst is intensely chemical – like nail polish remover blended with green banana peel. The heart develops a slightly sweeter character, evoking overripe pears in a solvent-soaked rag. The dry-down is clean but persistent, leaving a faint metallic impression that blends well with synthetic musks.
2D Molecular Structure
SMILES: CCCC(C)=O
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Pentanone is a simple aliphatic ketone with the formula C5H10O. Industrially produced via oxidation of secondary alcohols or as a byproduct in various chemical processes. Its linear structure gives it high volatility and moderate polarity. The carbonyl group at position 2 creates its characteristic sharp odor profile. While not chiral, its reactivity makes it useful as a chemical intermediate.
Physical & Chemical Properties
| Boiling Point | 102-103 °C |
|---|---|
| Density | 0.809 g/cm³ |
| Flash Point | 7 °C |
| Vapor Pressure | 40 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial Fragrance | 0.1-1% | Up to 3% | Used as solvent and sharp top note |
| Cleaning Products | 0.5-2% | Up to 5% | Provides chemical freshness |
Classic Accords
Tip: Use sparingly in synthetic fruit accords where a sharp, volatile top note is needed.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA
GHS Classification
RIFM Assessment
No specific RIFM assessment found – considered low priority due to limited fragrance use.
Sustainability
2-Pentanone is petroleum-derived with significant carbon footprint in production. Not biodegradable but breaks down quickly in atmosphere. Synthetic production avoids natural resource depletion but carries high energy costs. Considered environmentally problematic due to high volatility contributing to VOC emissions.
Explore 2-Pentanone
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References
- PubChem Compound Summary for 2-Pentanone CID 7895
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0021888
Physical Properties
| Molecular Weight | 86.134 g/mol🔬 EPA CompTox |
| Density | 0.805 g/cm^3🔬 EPA CTX |
| Boiling Point | 102.235 °C🔬 EPA CTX |
| Melting Point | -71.912 °C🔬 EPA CTX |
| Flash Point | 7.214 °C🔬 EPA CTX |
| Refractive Index | 1.383 Dimensionless📊 OPERA |
| Molar Volume | 108.189 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.907 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 0.881 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 0.881 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.19 Log10 unitless🔬 EPA CTX |
| Water Solubility | 0.59 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 25.333 mmHg🔬 EPA CTX |
| Viscosity | 0.441 cP📊 OPERA |
| Surface Tension | 23.754 dyn/cm📊 OPERA |
| Thermal Conductivity | 142.898 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 | 2 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 25.243 cm^3/mol📊 OPERA |
| Polarizability | 10.007 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.
