14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one (CAS 6829-22-7) — Citrus Unknown Note Fragrance Ingredient
14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one
CAS 6829-22-7
What Is 14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one?
14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one is a synthetic fragrance compound rarely encountered in consumer products. Its complex structure makes it a niche ingredient primarily used in experimental perfumery. This molecule represents the cutting edge of fragrance chemistry, where novel structures are designed to push olfactory boundaries. While not commonly found in mainstream fragrances, it exemplifies how synthetic chemistry creates entirely new scent experiences beyond what nature provides.
Safety Profile
PROFESSIONAL USEWhat Does 14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one Smell Like?
No documented odor profile available for this obscure synthetic compound. As a complex polycyclic molecule, it would likely exhibit either extreme subtlety or intense character depending on its conformational properties. Such structures often deliver unexpected olfactory behaviors – sometimes remaining odorless despite complexity, other times producing sharp, penetrating aromas with unusual persistence. Without experimental data, its scent characteristics remain speculative.
2D Molecular Structure
SMILES: O=C1N2C3=CC=CC4=CC=CC(N=C2C2=CC=CC5=CC=CC1=C25)=C34
Chemistry, Properties & Perfumer Guide
The Chemistry
14H-Benz[4,5]isoquino[2,1-a]perimidin-14-one belongs to the class of complex polycyclic aromatic compounds. Its structure combines benzisoquinoline and perimidine moieties, creating a rigid, planar molecular framework. Such compounds are typically synthesized through multi-step condensation reactions involving aromatic amines and carbonyl compounds. The electronic properties of this fused ring system suggest potential for interesting photophysical behavior, though its olfactory characteristics remain unexplored in published literature.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|
Classic Accords
Tip: This compound requires full safety evaluation before any perfumery application.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
Not evaluated by IFRA
RIFM Assessment
No RIFM assessment available
Sustainability
As a purely synthetic compound with no known commercial production, sustainability considerations are not applicable. Should industrial synthesis develop, standard green chemistry principles would apply to minimize hazardous byproducts and energy consumption during manufacturing.
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Ingredient Data Sheet
CAS 6829-22-7Physical Properties
| Molecular Weight | 320.3 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.7🔬 PubChem |
| Boiling Point | 392 °C🔬 EPA CompTox |
| Vapor Pressure | 0 mmHg @ 25°C📊 OPERA |
| Flash Point | 323.7 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.317💻 Calculated |
| SMILES | C1=CC2=C3C(=C1)C4=NC5=CC=CC6=C5C(=CC=C6)N4C(=O)C3=CC=C2🔬 PubChem |
Volatility & Performance
| Fragrance Note | Base💻 Calculated |
Odor & Flavor
| Functional Groups | aromatic💻 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: DTXSID8064482
Physical Properties
| Molecular Weight | 320.351 g/mol🔬 EPA CompTox |
| Density | 0.701 g/cm^3🔬 EPA CTX |
| Boiling Point | 501.812 °C📊 OPERA |
| Melting Point | 257 °C🔬 EPA CTX |
| Flash Point | 289.359 °C📊 OPERA |
| Refractive Index | 1.788 Dimensionless📊 OPERA |
| Molar Volume | 228.349 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 5.155 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | 2.776 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 3.547 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 11.56 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 | 59.63 dyn/cm📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 34.37 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 3 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 6 count💻 Computed |
| Molar Refractivity | 96.503 cm^3/mol📊 OPERA |
| Polarizability | 38.257 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.
