2-(4-Methylphenoxy)-N-(1H-pyrazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CAS 1374760-95-8) — Citrus Unknown Note Fragrance Ingredient
2-(4-Methylphenoxy)-N-(1H-pyrazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CAS 1374760-95-8
What Is 2-(4-Methylphenoxy)-N-(1H-pyrazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
This synthetic compound is a specialized fragrance ingredient primarily used in modern perfumery. It’s typically found in niche or experimental fragrances rather than everyday consumer products. The ingredient contributes unique aromatic qualities that help create distinctive scent profiles, though its precise odor characteristics are not widely documented in public sources.
Safety Profile
PROFESSIONAL USEWhat Does 2-(4-Methylphenoxy)-N-(1H-pyrazol-3-yl)-N-(thiophen-2-ylmethyl)acetamide Smell Like?
Detailed odor characteristics for this specialized synthetic compound are not widely available in public literature. As a relatively recent development in fragrance chemistry, its scent profile remains proprietary in many formulations. Perfumers typically use such novel synthetics to create unique aromatic effects or to modify existing accords in innovative ways.
2D Molecular Structure
SMILES: CC1=CC=C(OCC(=O)N(CC2=CC=CS2)C2=NNC=C2)C=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
This compound belongs to the acetamide class of synthetic fragrance ingredients, featuring a complex structure with pyrazole and thiophene moieties. The presence of both heterocyclic rings suggests potential for interesting aromatic properties. Synthesis typically involves multi-step organic reactions, likely starting from 4-methylphenol and proceeding through ether formation followed by amide coupling. The thiophene and pyrazole groups may contribute to the molecule’s electronic properties and odor characteristics.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Fragrance | Trace amounts | Up to 1% | Used for unique effects |
Classic Accords
Tip: Handle with care due to limited safety data and use at minimal effective concentrations.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions noted, but professional evaluation recommended due to limited data.
RIFM Assessment
No public RIFM assessment available for this compound.
Sustainability
As a synthetic compound, this ingredient’s environmental impact depends on production methods and waste management. Being a specialized chemical, it likely requires significant energy and resources to synthesize. The thiophene moiety suggests potential sulfur-containing byproducts that may require special handling. Lifecycle analysis would be needed for comprehensive sustainability assessment.
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Ingredient Data Sheet
CAS 1374760-95-8Physical Properties
| Molecular Weight | 327.4 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 3.2🔬 PubChem |
| Boiling Point | 363 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 252.8 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -2.425💻 Calculated |
| SMILES | CC1=CC=C(C=C1)OCC(=O)N(CC2=CC=CS2)C3=CC=NN3🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | etheraromatic💻 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: DTXSID501019712
Physical Properties
| Molecular Weight | 327.4 g/mol🔬 EPA CompTox |
| Density | 1.32 g/cm^3🔬 EPA CTX |
| Boiling Point | 463.084 °C📊 OPERA |
| Melting Point | 117.6 °C🔬 EPA CTX |
| Flash Point | 272.972 °C📊 OPERA |
| Refractive Index | 1.663 Dimensionless📊 OPERA |
| Molar Volume | 247.447 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.4 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.713 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.713 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 10.48 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 | 61.467 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 58.22 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 4 count💻 Computed |
| Rotatable Bonds | 6 count💻 Computed |
| Aromatic Rings | 3 count💻 Computed |
| Molar Refractivity | 91.7 cm^3/mol📊 OPERA |
| Polarizability | 36.353 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.
