Diethyl hexanedioate (CAS 141-28-6) — Sweet Top to mid Note Fragrance Ingredient
Diethyl hexanedioate
CAS 141-28-6
What Is Diethyl hexanedioate?
Diethyl hexanedioate is a synthetic fragrance ingredient used as a fruity, floral ester in perfumes and flavored products. You’ll encounter it in air fresheners, body lotions, and some citrusy colognes. It adds a fresh, sweet character reminiscent of green apples or pears. This versatile molecule helps bridge floral and fruity notes, creating a sense of juiciness and brightness in fragrances without overpowering other ingredients.
Safety Profile
GENERALLY SAFEWhat Does Diethyl hexanedioate Smell Like?
Diethyl hexanedioate opens with a crisp, effervescent quality like biting into a just-ripe Granny Smith apple. The top notes carry a slightly alcoholic ester character that quickly settles into a rounded fruitiness – imagine pear juice with a drop of rosewater. As it dries, a subtle waxy greenness emerges, akin to the skin of unripe bananas. The final dry-down leaves a clean, slightly sweet impression that blends seamlessly with floral and citrus notes without dominating.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used here to enhance the juicy apple and citrus top notes, adding a crisp freshness that complements the cedar heart.
Provides a watery-fruity dimension to the citrus opening, helping create the fragrance’s signature dewy quality.
2D Molecular Structure
SMILES: CCOC(=O)CCCCC(=O)OCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Diethyl hexanedioate is a diester formed from hexanedioic (adipic) acid and ethanol. Industrially produced through esterification reactions, it’s part of the family of aliphatic esters known for their fruity characteristics. The molecule’s balanced hydrophobicity (XLogP ~2.5) contributes to its moderate volatility and good blending properties. Unlike some fruity esters, it lacks the banana-like character of shorter-chain analogs, instead offering a cleaner, more versatile profile.
Physical & Chemical Properties
| Boiling Point | 245 °C |
|---|---|
| Density | 0.99 g/cm³ |
| Vapor Pressure | 0.01 mm Hg |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 8% | Fruity-floral modifier |
| Functional Products | 0.5-2% | Up to 3% | Freshness booster |
Classic Accords
Tip: Use to add juiciness to citrus top notes or to soften harsh green effects.
Alternatives & Comparisons
More intensely fruity (pineapple-like) but less versatile. Use when stronger impact is needed.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions apply (2023 amendment).
RIFM Assessment
RIFM evaluation confirms safe use at current industry levels.
Sustainability
Synthesized from petrochemical feedstocks via efficient catalytic processes. While not renewable, production has low energy requirements compared to some other esters. Biodegradation studies show moderate environmental persistence but low toxicity to aquatic organisms.
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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 errorIngredient Data Sheet
CAS 141-28-6Physical Properties
| Molecular Weight | 202.25 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.3🔬 PubChem |
| Boiling Point | 245 °C🔬 EPA CompTox |
| Vapor Pressure | 0.05 mmHg @ 25°C📊 OPERA |
| Involatility Index | 0.0038💻 Calculated |
| log Kp (skin permeability) | -3.011💻 Calculated |
| SMILES | CCOC(=O)CCCCC(=O)OCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 1.9 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruity• leffingwell |
| Functional Groups | esterether💻 RDKit |
| “Pleasant, rather powerful odor of vinous-oily-slightly fruity character.”📖 Arctander | |
Flavor Notes (Arctander)
| “Has been used in flavor compositions, mainly as a solvent, modifier, blender or fixative. It has not much of a distinct character, but acts mostly softening, mellowing upon an established flavor composition.”📖 Arctander |
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: DTXSID2021999
Physical Properties
| Molecular Weight | 202.25 g/mol🔬 EPA CompTox |
| Density | 1.004 g/cm^3🔬 EPA CTX |
| Boiling Point | 245 °C🔬 EPA CTX |
| Melting Point | -19.393 °C🔬 EPA CTX |
| Flash Point | 107.922 °C📊 OPERA |
| Refractive Index | 1.431 Dimensionless📊 OPERA |
| Molar Volume | 200.567 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.849 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.849 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.849 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.75 Log10 unitless📊 OPERA |
| Water Solubility | 0.021 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.055 mmHg🔬 EPA CTX |
| Viscosity | 2.031 cP📊 OPERA |
| Surface Tension | 31.593 dyn/cm📊 OPERA |
| Thermal Conductivity | 147.048 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 52.6 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 7 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 51.927 cm^3/mol📊 OPERA |
| Polarizability | 20.586 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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