Methyl heptanoate (CAS 106-73-0) — Sweet Top Note Fragrance Ingredient
Methyl heptanoate
CAS 106-73-0
What Is Methyl heptanoate?
Methyl heptanoate is a synthetic fruity ester commonly found in perfumes and food flavorings. It delivers a fresh, apple-like scent with waxy undertones that’s used to create crisp, juicy top notes. This versatile ingredient matters because it helps perfumers craft realistic fruit accords while providing excellent diffusion and blending properties in citrus and floral compositions.
Safety Profile
GENERALLY SAFEWhat Does Methyl heptanoate Smell Like?
Methyl heptanoate bursts with the crispness of freshly sliced green apples, underscored by a waxy, pear-like juiciness that evolves into a clean laundry musk. The top note is strikingly diffusive – imagine biting into a Granny Smith apple while standing near a fruit stand. As it dries down, the ester reveals subtle floral nuances reminiscent of apple blossoms, leaving a transparent fruity trail that never becomes cloying. Its linear character makes it a reliable building block for modern fruity-floral fragrances.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to amplify the citrus top notes with its sparkling apple-like quality, creating the signature ‘sunny fruit basket’ effect that defines this summer classic.
Provides crispness to balance the citrus top, enhancing the refreshing ‘just-brewed’ tea illusion without overpowering the delicate floral heart.
2D Molecular Structure
SMILES: CCCCCCC(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl heptanoate belongs to the ester class, formed through Fischer esterification of heptanoic acid with methanol. This simple aliphatic ester lacks chirality, making synthesis straightforward with high yields. Industrially produced via acid-catalyzed reactions, its purity often exceeds 98% in fragrance applications. The molecule’s volatility stems from its relatively low molecular weight (144.21 g/mol) and balanced hydrophobicity (XLogP 2.3), allowing both good diffusion and moderate persistence.
Physical & Chemical Properties
| Boiling Point | 173-174 °C |
|---|---|
| Density | 0.872 g/cm³ |
| Refractive Index | 1.412 |
| Flash Point | 57 °C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-3% | Up to 5% | Fruity top note enhancer |
| Functional Fragrance | 0.1-1% | Up to 2% | Freshness booster in detergents |
Classic Accords
Tip: Use with ionones to create sophisticated fruity-floral effects without juvenile sweetness.
Alternatives & Comparisons
More intense, longer-lasting fruitiness with banana nuances; better for tropical compositions requiring greater persistence.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under any IFRA amendment – unlimited use in all fragrance categories.
RIFM Assessment
RIFM assessment confirms safe use at current industry levels with wide margin of safety.
Sustainability
As a petrochemical-derived ester, methyl heptanoate has higher carbon footprint than natural fruit extracts but requires minimal land use. Modern production methods achieve 90%+ atom efficiency. Some manufacturers are exploring bio-based routes using fermented heptanoic acid from renewable sources.
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090772
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID3059345
Physical Properties
| Molecular Weight | 144.214 g/mol🔬 EPA CompTox |
| Density | 0.871 g/cm^3🔬 EPA CTX |
| Boiling Point | 173.567 °C🔬 EPA CTX |
| Melting Point | -55.96 °C🔬 EPA CTX |
| Flash Point | 52.1 °C🔬 EPA CTX |
| Refractive Index | 1.413 Dimensionless📊 OPERA |
| Molar Volume | 164.072 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.734 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.734 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.734 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.58 Log10 unitless📊 OPERA |
| Water Solubility | 0.008 mol/L📊 OPERA |
| Henry's Law Constant | 0.001 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 1.56 mmHg🔬 EPA CTX |
| Viscosity | 1.014 cP📊 OPERA |
| Surface Tension | 26.651 dyn/cm📊 OPERA |
| Thermal Conductivity | 137.582 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 26.3 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 2 count💻 Computed |
| Rotatable Bonds | 5 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 40.887 cm^3/mol📊 OPERA |
| Polarizability | 16.209 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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