3H-Pyrazol-3-one, 4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl- (CAS 4702-90-3) — Woody Middle Note Fragrance Ingredient
3H-Pyrazol-3-one, 4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-
CAS 4702-90-3
What Is 3H-Pyrazol-3-one, 4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl-?
This synthetic compound is a specialized fragrance ingredient primarily used in professional perfumery. Consumers might encounter it in complex floral or woody fragrance compositions. Its importance lies in providing unique tonal qualities that help perfumers achieve specific olfactory effects not easily replicated with natural materials.
Safety Profile
PROFESSIONAL USEWhat Does 3H-Pyrazol-3-one, 4-[(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]-2,4-dihydro-5-methyl-2-phenyl- Smell Like?
This synthetic pyrazolone derivative presents a complex olfactory profile with initial sharp chemical notes that evolve into a warm, slightly animalic heart. The dry-down reveals subtle woody-ambery undertones with a lingering metallic edge. Its behavior resembles the sophisticated tonal qualities of high-end synthetic musks but with more pronounced structural complexity.
2D Molecular Structure
SMILES: CC1=NN(C(=O)C1C=C1C(C)=NN(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the pyrazolone class, characterized by its fused heterocyclic structure. As a purely synthetic material, it’s produced through multi-step organic synthesis involving condensation reactions. The molecule’s planar structure and conjugated system contribute to its stability and specific olfactory characteristics. Its synthetic nature allows for precise control over purity and consistency in fragrance applications.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 0.1-0.5% | Up to 1% | Used as a modifier in complex accords |
| Functional Fragrance | 0.05-0.2% | Up to 0.5% | Restricted applications |
Classic Accords
Tip: Use sparingly as a bridge note between woody and musky elements.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions currently listed.
RIFM Assessment
No published RIFM assessment currently available.
Sustainability
As a synthetic material, this compound’s environmental impact is primarily related to its manufacturing process. Being produced in controlled laboratory settings reduces ecological concerns associated with natural material harvesting. However, its complex synthesis requires multiple chemical steps with associated energy inputs.
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Ingredient Data Sheet
CAS 4702-90-3Physical Properties
| Molecular Weight | 358.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 2.8🔬 PubChem |
| Boiling Point | 347 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 225.8 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.898💻 Calculated |
| SMILES | CC1=NN(C(=O)C1C=C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | alkenearomatic💻 RDKit |
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: DTXSID80884103
Physical Properties
| Molecular Weight | 358.401 g/mol🔬 EPA CompTox |
| Density | 1.32 g/cm^3🔬 EPA CTX |
| Boiling Point | 398.413 °C📊 OPERA |
| Melting Point | 183 °C🔬 EPA CTX |
| Flash Point | 248.549 °C📊 OPERA |
| Refractive Index | 1.668 Dimensionless📊 OPERA |
| Molar Volume | 280.302 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.02 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.704 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.254 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.59 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0 mmHg📊 OPERA |
| Surface Tension | 51.27 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 65.34 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 2 count💻 Computed |
| Molar Refractivity | 104.486 cm^3/mol📊 OPERA |
| Polarizability | 41.421 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.
