9-Hexadecyn-8-one (CAS 89319-68-6) — Citrus Unknown Note Fragrance Ingredient
9-_Hexadecyn-_8-_one
CAS 89319-68-6
What Is 9-_Hexadecyn-_8-_one?
9-Hexadecyn-8-one is a synthetic fragrance compound not commonly encountered in everyday products. It’s primarily used in niche perfumery and fragrance research. This ingredient matters as it offers perfumers unique molecular characteristics that can’t be easily replicated with natural materials, allowing for innovative scent creations.
Safety Profile
PROFESSIONAL USEWhat Does 9-_Hexadecyn-_8-_one Smell Like?
2D Molecular Structure
SMILES: CCCCCCCC(=O)C#CCCCCCC
Chemistry, Properties & Perfumer Guide
The Chemistry
9-Hexadecyn-8-one is a synthetic alkyne ketone with limited documentation in fragrance literature. Its molecular structure suggests it may contribute waxy or fatty olfactory characteristics. Due to the lack of published research, synthesis routes and specific molecular properties remain undefined. The compound’s potential chirality and stereochemical implications have not been studied in fragrance contexts.
Physical & Chemical Properties
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Experimental Fragrance | Trace amounts | Unknown | Not established in commercial perfumery |
Classic Accords
Tip: Use extreme caution and conduct thorough safety testing due to lack of established safety data.
Alternatives & Comparisons
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions listed (not evaluated)
RIFM Assessment
No RIFM safety assessment available
Sustainability
As a synthetic compound with undefined production methods, sustainability considerations cannot be assessed. The lack of commercial usage suggests minimal environmental impact at current scales.
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Ingredient Data Sheet
CAS 89319-68-6Physical Properties
| Molecular Weight | 236.39 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 6.5🔬 PubChem |
| Boiling Point | 278 °C🔬 EPA CompTox |
| Vapor Pressure | 0.0068 mmHg @ 25°C📊 OPERA |
| Flash Point | 122.8 °C🔬 EPA CompTox |
| Involatility Index | 0.0005💻 Calculated |
| log Kp (skin permeability) | 0.473💻 Calculated |
| SMILES | CCCCCCCC(=O)C#CCCCCCC🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
| Volatility Class | Very slow💻 Calculated |
| Persistence Score | 6.2 / 5💻 Calculated |
Odor & Flavor
| Functional Groups | ketone💻 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: DTXSID40461979
Physical Properties
| Molecular Weight | 236.399 g/mol🔬 EPA CompTox |
| Density | 0.851 g/cm^3📊 OPERA |
| Boiling Point | 303.707 °C📊 OPERA |
| Melting Point | 23.602 °C📊 OPERA |
| Flash Point | 112.936 °C📊 OPERA |
| Refractive Index | 1.456 Dimensionless📊 OPERA |
| Molar Volume | 273.068 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 6.399 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 6.399 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 6.399 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.47 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.002 mmHg📊 OPERA |
| Viscosity | 3.611 cP📊 OPERA |
| Surface Tension | 31.322 dyn/cm📊 OPERA |
| Thermal Conductivity | 144.046 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 | 10 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 74.21 cm^3/mol📊 OPERA |
| Polarizability | 29.419 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.
