Heptanoic acid, octadecyl ester (CAS 66009-41-4) — Woody Base Note Fragrance Ingredient
Heptanoic acid, octadecyl ester
CAS 66009-41-4
What Is Heptanoic acid, octadecyl ester?
Heptanoic acid, octadecyl ester is a synthetic fragrance ingredient primarily used in industrial and functional fragrance applications. It’s found in some cleaning products and air fresheners where subtle odor modification is needed. This ester contributes to creating smooth, slightly fatty olfactory effects that help round out harsh chemical notes in functional products.
Safety Profile
GENERALLY SAFEWhat Does Heptanoic acid, octadecyl ester Smell Like?
This ester presents a mild, waxy odor profile with subtle fatty undertones reminiscent of candle wax or clean paraffin. The scent evolves minimally over time, maintaining a stable, unobtrusive character that serves primarily as a background modifier rather than a dominant note. In dilution, it can impart a faintly soapy-clean impression that helps soften sharper chemical odors in functional formulations.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
Heptanoic acid, octadecyl ester is a synthetic ester formed from heptanoic acid and octadecanol. As a long-chain ester, it exhibits low volatility and relatively weak odor intensity compared to shorter-chain esters. The molecule’s stability makes it useful for functional applications requiring odor persistence. Production typically involves acid-catalyzed esterification under controlled conditions.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Functional Fragrances | 0.5-2% | Up to 5% | Background modifier |
| Cleaning Products | 0.1-1% | Up to 3% | Odor smoothing agent |
Classic Accords
Tip: Use as a subtle modifier to reduce harshness in detergent bases.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted by IFRA
RIFM Assessment
No specific RIFM assessment found for this ester.
Sustainability
As a synthetic material, this ester is produced from petrochemical feedstocks. Its environmental impact is comparable to other synthetic esters used in fragrance applications. The long carbon chain provides biodegradability potential, though specific ecotoxicity data is limited for this particular ester.
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Perfumer’s Notes
MW: 382.7
LogP: 11.4
Ingredient Data Sheet
CAS 66009-41-4Physical Properties
| Molecular Weight | 382.7 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 11.4🔬 PubChem |
| Boiling Point | 425 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 217.8 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 3.06💻 Calculated |
| SMILES | CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 27.3 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | esterether💻 RDKit |
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: DTXSID9070379
Physical Properties
| Molecular Weight | 382.673 g/mol🔬 EPA CompTox |
| Density | 0.833 g/cm^3📊 OPERA |
| Boiling Point | 414.699 °C📊 OPERA |
| Melting Point | 39.436 °C📊 OPERA |
| Flash Point | 207.292 °C📊 OPERA |
| Refractive Index | 1.451 Dimensionless📊 OPERA |
| Molar Volume | 444.686 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 10.351 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 10.351 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 10.351 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.74 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Viscosity | 13.2 cP📊 OPERA |
| Surface Tension | 30.618 dyn/cm📊 OPERA |
| Thermal Conductivity | 154.643 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 | 22 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 119.645 cm^3/mol📊 OPERA |
| Polarizability | 47.431 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.
