Methyl hexadecanoate (CAS 112-39-0) — Woody Base Note Fragrance Ingredient
Methyl hexadecanoate
CAS 112-39-0
What Is Methyl hexadecanoate?
Methyl hexadecanoate is a synthetic ester commonly used as a fragrance ingredient in personal care products and candles. It contributes a waxy, fatty character that helps anchor floral and woody notes. While not a dominant scent itself, this ingredient plays a crucial role in creating long-lasting, well-rounded fragrance compositions by modifying how other notes evolve on skin.
Safety Profile
GENERALLY SAFEWhat Does Methyl hexadecanoate Smell Like?
Methyl hexadecanoate presents a subtle, waxy odor profile reminiscent of candle wax or cosmetic bases. Its fatty character lacks sharpness, instead offering a smooth, slightly sweet undertone that blends seamlessly with other materials. The scent remains remarkably stable over time, serving as an invisible backbone rather than a featured note. In dilution, it can impart a faintly floral, soapy quality that enhances cleanliness perceptions without becoming detergent-like.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used as a subtle fixative to extend the floral bouquet’s lifespan without altering its iconic character.
Helps blend the vanilla-oriental base with citrus top notes for seamless transitions.
2D Molecular Structure
SMILES: CCCCCCCCCCCCCCCC(=O)OC
Chemistry, Properties & Perfumer Guide
The Chemistry
Methyl hexadecanoate belongs to the fatty acid methyl ester (FAME) class, synthesized via esterification of palmitic acid with methanol. Industrially produced through acid-catalyzed reactions, it serves as both a fragrance ingredient and biodiesel component. The straight-chain C16 structure provides excellent stability against oxidation. While not chiral, its purity significantly impacts odor quality – commercial grades often contain homologous esters that modify performance.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~330°C (estimated) |
| Melting Point | 30-32°C |
| Flash Point | >110°C |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Fixative for oriental compositions |
| Candles | 1-3% | Up to 8% | Enhances wax compatibility |
Classic Accords
Tip: Use to soften harsh woody-amber materials while increasing projection longevity.
Alternatives & Comparisons
Offers similar fixative properties with slightly fruitier nuances, preferred for tropical fruit accords.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not restricted under any IFRA standards.
RIFM Assessment
Considered safe as used in current fragrance practices according to RIFM assessments.
Sustainability
As a synthetic material, methyl hexadecanoate avoids agricultural land use but depends on petrochemical feedstocks. Some manufacturers now produce it from renewable palm oil derivatives, though this raises deforestation concerns. Its high biodegradability (estimated >90% in 28 days) minimizes environmental persistence.
Explore Methyl hexadecanoate
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References
- Burdock, G.A. (2010). Fenaroli’s Handbook of Flavor Ingredients. CRC Press. ISBN 9781420090869
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 112-39-0Physical Properties
| Molecular Weight | 270.5 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 7.9🔬 PubChem |
| Boiling Point | 417 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0001 mmHg @ 25°C📊 OPERA |
| Flash Point | 176 °C🔬 EPA CompTox |
| log Kp (skin permeability) | 1.259💻 Calculated |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 14.2 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | sweetwaxy• leffingwell |
| Functional Groups | esterether💻 RDKit |
Sensory Thresholds
| Odor Detection Threshold | 2 ppm📖 van Gemert |
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: DTXSID4029149
Physical Properties
| Molecular Weight | 270.457 g/mol🔬 EPA CompTox |
| Density | 0.855 g/cm^3🔬 EPA CTX |
| Boiling Point | 360.07 °C🔬 EPA CTX |
| Melting Point | 30.182 °C🔬 EPA CTX |
| Flash Point | 157.14 °C🔬 EPA CTX |
| Refractive Index | 1.441 Dimensionless📊 OPERA |
| Molar Volume | 312.632 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 7.38 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 7.475 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 7.475 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 8.39 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0.003 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0 mmHg🔬 EPA CTX |
| Viscosity | 5.167 cP📊 OPERA |
| Surface Tension | 29.645 dyn/cm📊 OPERA |
| Thermal Conductivity | 150.141 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 | 14 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 82.582 cm^3/mol📊 OPERA |
| Polarizability | 32.738 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.
