4-Heptanone (CAS 123-19-3) — Sweet Middle Note Fragrance Ingredient
4-Heptanone
CAS 123-19-3
What Is 4-Heptanone?
4-Heptanone is a synthetic ketone used in perfumery for its fruity, cheesy, and slightly rancid odor. It’s found in trace amounts in some dairy products and is used to create complex fragrance effects. This ingredient matters because it adds unexpected depth to fruity and dairy accords, helping perfumers create more realistic and nuanced scent profiles.
Safety Profile
GENERALLY SAFEWhat Does 4-Heptanone Smell Like?
4-Heptanone presents an intriguing duality – opening with a sharp, fruity burst reminiscent of overripe bananas, quickly revealing a cheesy, slightly rancid undertone that adds unexpected complexity. The dry-down evolves into a creamy, dairy-like nuance with faint metallic edges. This transformation makes it invaluable for creating realistic fruit and dairy accords, where its initial brightness gives way to a lingering, slightly animalic depth.
2D Molecular Structure
SMILES: CCCC(=O)CCC
Chemistry, Properties & Perfumer Guide
The Chemistry
4-Heptanone is a simple aliphatic ketone with a seven-carbon chain. As a synthetic material, it’s produced through oxidation of secondary alcohols or controlled ketonization processes. Its molecular simplicity belies its complex odor profile, which arises from specific interactions with olfactory receptors. The compound lacks chirality, making its production straightforward without stereochemical considerations.
Physical & Chemical Properties
| Boiling Point | 144-146 °C |
|---|---|
| Density | 0.81 g/cm³ |
| Flash Point | 40 °C |
| Vapor Pressure | 4.5 mmHg at 25°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as nuance builder |
| Functional Fragrance | 0.01-0.1% | Up to 0.3% | Masking agent |
| Flavor | 1-10 ppm | Up to 20 ppm | Dairy enhancer |
Classic Accords
Tip: Use in trace amounts to add realism to fruit or dairy accords without overwhelming the composition.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply to 4-heptanone.
GHS Classification
RIFM Assessment
RIFM has evaluated 4-heptanone as safe for use in current fragrance applications.
Sustainability
As a purely synthetic material, 4-heptanone has minimal environmental impact in production. Its efficient synthesis from petrochemical precursors makes it a sustainable choice compared to natural extracts requiring agricultural resources. The material’s potency means very small quantities are needed, reducing overall environmental footprint.
Explore 4-Heptanone
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press.
- PubChem Compound Summary for 4-Heptanone CID 31269
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 123-19-3Physical Properties
| Molecular Weight | 114.19 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.6🔬 PubChem |
| Boiling Point | 143.9 °C🔬 EPA CompTox |
| Vapor Pressure | 5 mmHg @ 25°C📊 OPERA |
| Flash Point | 48.9 °C🔬 EPA CompTox |
| Involatility Index | 0.5043💻 Calculated |
| log Kp (skin permeability) | -2.261💻 Calculated |
| SMILES | CCCC(=O)CCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Moderate💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruitygreenpungent• leffingwell |
| Functional Groups | ketone💻 RDKit |
| “Powerful and diffusive ethereal-fruity, pun- gent odor, in dilution reminiscent of Pine- apple-Strawberry.”📖 Arctander | |
| 4-Heptanone has a penetrating odor and burning taste.📖 Fenaroli | |
Flavor Notes (Arctander)
| “Fruity, Strawberry type flavor, but not really Finds some use in flavor compositions, mainly in "Tutti-frutti" types, Strawberry, Pineapple-mix flavors, etc.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.0183 ppm (n=2)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2546⚖️ 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: DTXSID6047650
Physical Properties
| Molecular Weight | 114.188 g/mol🔬 EPA CompTox |
| Density | 0.815 g/cm^3🔬 EPA CTX |
| Boiling Point | 144.271 °C🔬 EPA CTX |
| Melting Point | -33.022 °C🔬 EPA CTX |
| Flash Point | 47.527 °C🔬 EPA CTX |
| Refractive Index | 1.404 Dimensionless📊 OPERA |
| Molar Volume | 141.203 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.04 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.987 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.987 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.05 Log10 unitless📊 OPERA |
| Water Solubility | 0.042 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 4.9 mmHg🔬 EPA CTX |
| Viscosity | 0.667 cP📊 OPERA |
| Surface Tension | 25.416 dyn/cm📊 OPERA |
| Thermal Conductivity | 140.893 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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