4-Hydroxybutanoic acid lactone (CAS 96-48-0) — Sweet Heart Note Fragrance Ingredient
4-Hydroxybutanoic acid lactone
CAS 96-48-0
What Is 4-Hydroxybutanoic acid lactone?
4-Hydroxybutanoic acid lactone is a synthetic fragrance compound primarily used in perfumery for its unique creamy, fruity aroma. It’s found in some niche fragrances and functional products where a subtle lactonic note is desired. This ingredient matters because it provides a bridge between fresh fruitiness and warm dairy-like notes, allowing perfumers to create intriguing olfactory contrasts. Its subtlety makes it valuable for adding depth without overwhelming other components.
Safety Profile
GENERALLY SAFEWhat Does 4-Hydroxybutanoic acid lactone Smell Like?
4-Hydroxybutanoic acid lactone presents a soft, creamy-fruity character reminiscent of warm milk with a hint of ripe peaches. Initially subtle, it evolves into a comforting lactonic heart that blends seamlessly with floral and woody notes. The dry-down reveals a faintly sweet, almost caramel-like nuance that lingers close to the skin. Unlike more aggressive lactones, this molecule offers a whisper of dairy richness without heaviness, making it ideal for modern transparent compositions where a hint of creamy sophistication is desired between the top and base notes.
2D Molecular Structure
SMILES: O=C1CCCO1
Chemistry, Properties & Perfumer Guide
The Chemistry
4-Hydroxybutanoic acid lactone belongs to the class of gamma-lactones, cyclic esters formed by intramolecular esterification of 4-hydroxy acids. While theoretically possible in nature, commercial production is exclusively synthetic via acid-catalyzed cyclization of 4-hydroxybutyric acid. The molecule’s five-membered ring structure contributes to its stability and volatility profile. Unlike some lactones with chiral centers, this molecule is achiral, simplifying industrial production while maintaining consistent olfactory properties. Modern synthesis often employs catalytic ring-closing methods that minimize byproducts and improve yield for fragrance applications.
Physical & Chemical Properties
| Boiling Point | Not established |
|---|---|
| Density | Not established |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.5-2% | Up to 5% | Background lactonic modifier |
| Functional Products | 0.1-0.5% | Up to 1% | Subtle creamy accent |
Classic Accords
Tip: Use to soften harsh woody notes or add dimensionality to fruity compositions.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA standards.
RIFM Assessment
Not currently evaluated by RIFM. Limited toxicological data available.
Sustainability
As a synthetic material, 4-Hydroxybutanoic acid lactone production avoids agricultural impacts but requires petrochemical feedstocks. Modern manufacturing processes aim to minimize energy use and waste. Being produced in controlled facilities reduces batch variability compared to natural lactones while eliminating land use concerns. Future green chemistry approaches may enable bio-based production from renewable resources.
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Physicochemical Properties
DTXSID: DTXSID6020224
Physical Properties
| Molecular Weight | 86.09 g/mol🔬 EPA CompTox |
| Density | 1.143 g/cm^3🔬 EPA CTX |
| Boiling Point | 204.586 °C🔬 EPA CTX |
| Melting Point | -43.781 °C🔬 EPA CTX |
| Flash Point | 95.814 °C🔬 EPA CTX |
| Refractive Index | 1.442 Dimensionless📊 OPERA |
| Molar Volume | 76.257 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | -0.543 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | -0.518 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -0.518 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.01 Log10 unitless📊 OPERA |
| Water Solubility | 11.713 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 0.53 mmHg🔬 EPA CTX |
| Viscosity | 0.878 cP📊 OPERA |
| Surface Tension | 35.434 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 | 20.183 cm^3/mol📊 OPERA |
| Polarizability | 8.001 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.
