Acetanilide (CAS 103-84-4) — Woody Base Note Fragrance Ingredient
Acetanilide
CAS 103-84-4
What Is Acetanilide?
Acetanilide is a synthetic organic compound primarily used in pharmaceuticals and industrial applications. While not commonly found in consumer products, it may appear in some niche perfumery applications as a fixative or modifier. This ingredient matters because it demonstrates how pharmaceutical chemistry intersects with fragrance creation, though its use is highly specialized.
Safety Profile
PROFESSIONAL USEWhat Does Acetanilide Smell Like?
Acetanilide possesses a faint, slightly sweet odor with phenolic undertones. Its scent profile is subtle and nondescript, often described as musty or medicinal. In perfumery contexts, it may serve more as a structural component than an aromatic contributor, lending slight powdery nuances when used in trace amounts.
2D Molecular Structure
SMILES: CC(=O)NC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
Acetanilide is an amide compound formed by the reaction of aniline with acetic anhydride. As a synthetic organic compound, it belongs to the class of aromatic amides. While historically used as an analgesic and antipyretic, its pharmaceutical use has been discontinued due to toxicity concerns. In fragrance applications, its chemical stability makes it potentially useful as a fixative agent.
Physical & Chemical Properties
| Melting Point | 113-115 °C |
|---|---|
| Solubility | Slightly soluble in water |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Industrial | Trace | 0.1-0.5% | Specialized applications only |
Classic Accords
Tip: Use with extreme caution and only in trace amounts for specialized applications.
Alternatives & Comparisons
Offers similar aromatic properties with greater safety profile for fragrance use.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not specifically restricted by IFRA but not recommended for fragrance use.
GHS Classification
RIFM Assessment
Not evaluated by RIFM for fragrance use.
Sustainability
As a synthetic compound, acetanilide’s environmental impact relates primarily to its production process. Being petroleum-derived, it carries the typical sustainability concerns of fossil fuel-based chemicals. Its limited fragrance applications reduce its ecological footprint in perfumery.
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Physicochemical Properties
DTXSID: DTXSID2022543
Physical Properties
| Molecular Weight | 135.166 g/mol🔬 EPA CompTox |
| Density | 1.107 g/cm^3📊 OPERA |
| Boiling Point | 303.972 °C🔬 EPA CTX |
| Melting Point | 115.967 °C🔬 EPA CTX |
| Flash Point | 171.648 °C🔬 EPA CTX |
| Refractive Index | 1.576 Dimensionless📊 OPERA |
| Molar Volume | 122.516 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.16 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 1.198 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.198 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.74 Log10 unitless📊 OPERA |
| Water Solubility | 0.048 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.001 mmHg🔬 EPA CTX |
| Viscosity | 10.878 cP📊 OPERA |
| Surface Tension | 41.529 dyn/cm📊 OPERA |
| Thermal Conductivity | 155.91 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 29.1 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 1 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 40.525 cm^3/mol📊 OPERA |
| Polarizability | 16.065 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.
