Isopropylphenylbutanal (CAS 125109-85-5) — Floral Middle Note Fragrance Ingredient
Isopropylphenylbutanal
CAS 125109-85-5
What Is Isopropylphenylbutanal?
Isopropylphenylbutanal is a synthetic fragrance ingredient used to add fresh, green, and slightly floral nuances to perfumes. You’ll encounter it in laundry detergents, fabric softeners, and some fine fragrances. This molecule matters because it helps create long-lasting freshness in functional products while contributing to sophisticated floral-green accords in perfumery.
Safety Profile
GENERALLY SAFEWhat Does Isopropylphenylbutanal Smell Like?
Isopropylphenylbutanal opens with a crisp, green freshness reminiscent of crushed lily leaves, evolving into a delicate floralcy akin to magnolia petals floating in spring water. The dry-down reveals a subtle woody-musky undertone that provides remarkable tenacity on fabric. Imagine morning dew on greenhouse flowers – not sweet, but alive with vegetal complexity.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance the fresh aquatic character, contributing to the ‘water droplet’ effect without marine notes.
Provides the dewy petal effect that defines this floral-aquatic masterpiece.
2D Molecular Structure
SMILES: CC(C)C1=CC(=CC=C1)C(C)CC=O
Chemistry, Properties & Perfumer Guide
The Chemistry
Isopropylphenylbutanal belongs to the family of phenylpropanoids, synthesized through aldol condensation of isopropylbenzaldehyde with butanal. The branched isopropyl group creates steric hindrance that slows degradation, contributing to its longevity. While not found in nature, its structure mimics certain floral metabolites, explaining its excellent performance in floral reconstitutions.
Physical & Chemical Properties
| Appearance | Colorless to pale yellow liquid |
|---|---|
| Boiling Point | ~250 °C (estimated) |
| Density | ~0.95 g/cm³ (estimated) |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fabric Care | 0.1-0.5% | Up to 1% | Provides laundry freshness |
| Fine Fragrance | 0.5-2% | Up to 5% | Floral-green modifier |
Classic Accords
Tip: Use with ionones to create a ‘petal water’ effect in floral compositions.
Alternatives & Comparisons
When a more pronounced floral character is desired, though with slightly less tenacity.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not currently restricted by IFRA. Listed on IFRA Transparency List.
RIFM Assessment
RIFM has reviewed safety data and found no significant concerns at current usage levels.
Sustainability
As a synthetic material, Isopropylphenylbutanal has consistent quality without natural sourcing constraints. Production uses standard petrochemical feedstocks with moderate energy requirements. Being highly effective at low levels reduces environmental loading compared to less potent materials.
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References
- IFRA Transparency List (2023) IFRA
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID7051632
Physical Properties
| Molecular Weight | 190.286 g/mol🔬 EPA CompTox |
| Density | 0.952 g/cm^3🔬 EPA CTX |
| Boiling Point | 257 °C🔬 EPA CTX |
| Melting Point | 33.442 °C📊 OPERA |
| Flash Point | 68 °C🔬 EPA CTX |
| Refractive Index | 1.496 Dimensionless📊 OPERA |
| Molar Volume | 203.404 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 3.724 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 3.724 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.724 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 6.35 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.005 mmHg🔬 EPA CTX |
| Viscosity | 3.344 cP📊 OPERA |
| Surface Tension | 32.599 dyn/cm📊 OPERA |
| Thermal Conductivity | 132.761 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 | 4 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 59.443 cm^3/mol📊 OPERA |
| Polarizability | 23.565 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.
