Lilial (CAS 80-54-6) — floral heart Note Fragrance Ingredient
Lilial
CAS 80-54-6
What Is Lilial?
Lilial is a synthetic floral ingredient that recreates the fresh, lily-like scent found in many perfumes and household products. You’ll encounter it in laundry detergents, fabric softeners, and fine fragrances. This versatile molecule matters because it provides a clean, powdery floral note that blends well with other ingredients, creating sophisticated floral bouquets without relying on natural lily extracts.
Safety Profile
USE WITH AWARENESSWhat Does Lilial Smell Like?
Lilial bursts with a crisp, dewy lily note that’s both fresh and slightly green. The initial impression is like walking through a florist’s cooler – cool petals with a hint of stemmy chlorophyll. As it evolves, a soft powdery character emerges, reminiscent of high-end baby powder. The dry-down reveals a clean, slightly metallic musk that lingers close to the skin. Unlike some floral aldehydes, Lilial maintains a naturalistic quality throughout its lifespan, never becoming overly sharp or synthetic-smelling.
Scent Profile
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Lilial provides the sparkling floral lift that makes Trésor’s rose-peach accord smell freshly picked rather than cloying. Its green freshness balances the gourmand aspects.
Used as a clean floral bridge between the aquatic top notes and woody base, Lilial adds a dewy petal effect that enhances the water lily concept.
Lilial reinforces the powdery violet heart while preventing the fragrance from becoming too candied, giving an elegant floral sophistication.
2D Molecular Structure
SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) is a synthetic aromatic aldehyde belonging to the class of phenylpropanoids. Its molecular structure features a tert-butyl group para to the propanal chain on a benzene ring, with a methyl group at the alpha position. This configuration creates its distinctive floral character while providing stability. Industrially synthesized via aldol condensation of p-tert-butylbenzaldehyde with propanal, followed by hydrogenation. The molecule lacks chirality due to its symmetrical substitution pattern, making stereoisomer separation unnecessary in production.
Physical & Chemical Properties
| Molecular Weight | 204.31 g/mol |
|---|---|
| XLogP | 3.9 |
| Topological Surface Area | 17.1 Ų |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Formerly used as floral modifier |
| Functional Products | 0.1-0.5% | Up to 1% | Now largely discontinued |
Classic Accords
Tip: Use with caution – EU restrictions now require complete replacement in cosmetic formulations.
Alternatives & Comparisons
Provides similar lily character without the tert-butyl group, though less stable in formulations.
Modern alternative with comparable floral freshness and better regulatory acceptance.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. IFRA, REACH, EU Cosmetics Regulation standards update periodically. Consult current IFRA Standards Library before formulating. Not legal or regulatory advice.
IFRA Status
Not currently restricted by IFRA but banned under EU Regulation (EC) No 1223/2009 due to allergen classification.
EU Allergen Declaration
Classified as allergen in Annex III of EU Cosmetic Regulation (entry 72) prior to ban.
GHS Classification
RIFM Assessment
RIFM assessment led to EU ban recommendation based on skin sensitization potential.
Sustainability
As a purely synthetic ingredient, Lilial’s production doesn’t involve agricultural resources. However, its phase-out demonstrates the fragrance industry’s shift toward safer alternatives. Current replacements often require more complex synthesis, potentially increasing energy use and carbon footprint during production.
Explore Lilial
Browse essential oils and aroma compounds.
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References
- PubChem Compound Summary for CID 228987 PubChem 228987
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Mar 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID9026500
Physical Properties
| Molecular Weight | 204.313 g/mol🔬 EPA CompTox |
| Density | 0.943 g/cm^3🔬 EPA CTX |
| Boiling Point | 279.813 °C🔬 EPA CTX |
| Melting Point | 10.54 °C🔬 EPA CTX |
| Flash Point | 105.42 °C🔬 EPA CTX |
| Refractive Index | 1.491 Dimensionless📊 OPERA |
| Molar Volume | 219.647 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.2 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 4.101 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.101 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.9 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.003 mmHg🔬 EPA CTX |
| Viscosity | 4.322 cP📊 OPERA |
| Surface Tension | 30.578 dyn/cm📊 OPERA |
| Thermal Conductivity | 123.174 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 63.601 cm^3/mol📊 OPERA |
| Polarizability | 25.213 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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