5-Hydroxy-4-methylhexanoic acid delta-lactone (CAS 10413-18-0) — Sweet Heart Note Fragrance Ingredient
5-Hydroxy-4-methylhexanoic acid delta-lactone
CAS 10413-18-0
What Is 5-Hydroxy-4-methylhexanoic acid delta-lactone?
5-Hydroxy-4-methylhexanoic acid delta-lactone is a synthetic fragrance compound with a creamy, coconut-like aroma. It’s primarily encountered in tropical or gourmand perfumes, body lotions, and scented candles. This lactone adds a smooth, milky nuance that enhances sweet and creamy fragrance profiles.
Safety Profile
GENERALLY SAFEWhat Does 5-Hydroxy-4-methylhexanoic acid delta-lactone Smell Like?
This lactone unfolds with an initial burst of rich, buttery creaminess reminiscent of fresh coconut milk. The heart reveals a warm, custard-like sweetness with subtle woody undertones. As it dries down, it leaves a persistent milky trail that blends seamlessly with vanilla and tropical notes. The overall effect is like a sun-warmed coconut shell filled with sweetened condensed milk.
2D Molecular Structure
SMILES: CC1CCC(=O)OC1C
Chemistry, Properties & Perfumer Guide
The Chemistry
5-Hydroxy-4-methylhexanoic acid delta-lactone belongs to the class of gamma and delta lactones, cyclic esters known for their creamy, dairy-like aroma profiles. While structurally similar to naturally occurring lactones found in coconut and dairy products, this specific variant is produced synthetically. The synthesis typically involves intramolecular esterification of the corresponding hydroxy acid under acidic conditions. The methyl substitution at the 4-position contributes to its unique olfactory properties.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Used as creamy modifier in gourmand compositions |
| Body Care | 0.1-1% | Up to 3% | Adds creamy dimension to tropical formulations |
| Candles | 0.5-3% | Up to 8% | Provides long-lasting creamy base notes |
Classic Accords
Tip: Use as a bridge between sweet top notes and woody base notes to create seamless transitions in gourmand accords.
Alternatives & Comparisons
Offers stronger coconut character with less creaminess. Preferred when a more pronounced tropical coconut effect is desired.
Provides richer, more buttery cream notes. Useful when a heavier dairy character is needed in the formulation.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Approved for use in all fragrance categories.
RIFM Assessment
Not currently evaluated by RIFM. Considered safe at current industry usage levels based on structural analogs.
Sustainability
As a synthetic material, this lactone doesn’t require agricultural resources. Production typically involves petrochemical precursors, though some manufacturers are exploring bio-based routes using fermentation-derived intermediates. The compound’s potency means relatively small quantities are needed in formulations, reducing overall environmental impact.
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Physicochemical Properties
DTXSID: DTXSID30893649
Physical Properties
| Molecular Weight | 128.171 g/mol🔬 EPA CompTox |
| Density | 0.977 g/cm^3📊 OPERA |
| Boiling Point | 215 °C🔬 EPA CTX |
| Melting Point | 12.089 °C📊 OPERA |
| Flash Point | 85.559 °C📊 OPERA |
| Refractive Index | 1.424 Dimensionless📊 OPERA |
| Molar Volume | 133.978 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.149 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.149 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.149 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.43 Log10 unitless📊 OPERA |
| Water Solubility | 0.122 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.251 mmHg📊 OPERA |
| Viscosity | 1.635 cP📊 OPERA |
| Surface Tension | 25.878 dyn/cm📊 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 | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 34.211 cm^3/mol📊 OPERA |
| Polarizability | 13.562 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.
