3-Heptanone (CAS 106-35-4) — Green Top Note Fragrance Ingredient
3-Heptanone
CAS 106-35-4
What Is 3-Heptanone?
3-Heptanone is a synthetic ketone used in perfumery for its fresh, green, and slightly fruity aroma. It’s found in some modern fragrances as a supporting note. This ingredient matters because it adds a crisp, diffusive quality to compositions, helping create airy and natural-smelling effects without overpowering other elements.
Safety Profile
GENERALLY SAFEWhat Does 3-Heptanone Smell Like?
3-Heptanone presents a sharp, green opening reminiscent of freshly cut grass with a subtle fruity undertone. The initial burst evolves into a cleaner, slightly waxy heart note that carries hints of banana peel and unripe melon. As it dries down, it leaves a faint, almost metallic freshness that blends well with citrus and herbal notes. Its behavior is linear rather than evolving dramatically, making it useful for maintaining consistent green accords throughout a fragrance’s lifespan.
2D Molecular Structure
SMILES: CCCCC(=O)CC
Chemistry, Properties & Perfumer Guide
The Chemistry
3-Heptanone is a straight-chain aliphatic ketone with the molecular formula C7H14O. It’s produced industrially through oxidation of heptane or via condensation reactions of smaller ketones. As a synthetic material, it doesn’t occur naturally in significant quantities. The molecule lacks chirality, making its olfactory properties consistent across production batches. Its relatively simple structure contributes to good stability in various pH conditions.
Physical & Chemical Properties
| Boiling Point | 147-149 °C |
|---|---|
| Density | 0.818 g/cm³ |
| Vapor Pressure | 4.5 mmHg at 25°C |
| Refractive Index | 1.411 |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Green modifier |
| Functional Fragrance | 1-3% | Up to 8% | Clean freshness |
| Household Products | 0.1-1% | Up to 3% | Diffusive effect |
Classic Accords
Tip: Use to lift and brighten green compositions without adding excessive sweetness.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply to 3-heptanone (as of 2023).
GHS Classification
RIFM Assessment
RIFM has evaluated 3-heptanone and found no significant safety concerns at current usage levels.
Sustainability
As a purely synthetic material, 3-heptanone has minimal environmental impact in production. Its efficient synthesis from petrochemical feedstocks results in high atom economy. The material is not biodegradable but is used in such small quantities that it doesn’t contribute significantly to environmental load.
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References
- PubChem Compound Summary for 3-Heptanone PubChem CID 7896
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 106-35-4Physical Properties
| Molecular Weight | 114.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.8🔬 PubChem |
| Boiling Point | 147.2 °C🔬 EPA CompTox |
| Vapor Pressure | 4 mmHg @ 25°C📊 OPERA |
| Flash Point | 46.1 °C🔬 EPA CompTox |
| Involatility Index | 0.4034💻 Calculated |
| log Kp (skin permeability) | -2.119💻 Calculated |
| SMILES | CCCCC(=O)CC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | bananafattyfruitygreen• leffingwell |
| Functional Groups | ketone💻 RDKit |
| “Powerful, green-fatty, somewhat fruity odor.”📖 Arctander | |
| 3-Heptanone has a fruity, green, fatty, sweet, ethereal, powerful odor and a melon, banana flavor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “The ketone is frequently used in flavor compositions, mainly in Melon types, Banana, and in certain types of Apple or fruit complexes.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.0296 ppm (n=4)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2545⚖️ 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: DTXSID2047438
Physical Properties
| Molecular Weight | 114.188 g/mol🔬 EPA CompTox |
| Density | 0.815 g/cm^3🔬 EPA CTX |
| Boiling Point | 147.285 °C🔬 EPA CTX |
| Melting Point | -38.593 °C🔬 EPA CTX |
| Flash Point | 44.176 °C🔬 EPA CTX |
| Refractive Index | 1.404 Dimensionless📊 OPERA |
| Molar Volume | 141.203 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.932 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.932 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.932 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.05 Log10 unitless📊 OPERA |
| Water Solubility | 0.036 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 2.988 mmHg🔬 EPA CTX |
| Viscosity | 0.688 cP📊 OPERA |
| Surface Tension | 25.364 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.064 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 | 4 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 34.509 cm^3/mol📊 OPERA |
| Polarizability | 13.68 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.
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