Piperidine (CAS 110-89-4) — Musky N/A Note Fragrance Ingredient
TEST FILE CONTENT XYZ789
Layer 3 · Practical
- Odor Profile: animal, fishy, floral
- Molecular Weight: 85.15 g/mol
- LogP (XLogP): 0.80
2D Molecular Structure
SMILES: C1CCNCC1
Ingredient Data Sheet
CAS 110-89-4Physical Properties
| Molecular Weight | 85.15 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 0.8🔬 PubChem |
| Boiling Point | 106.1 °C🔬 EPA CompTox |
| Vapor Pressure | 0.3 mmHg @ 25°C📊 OPERA |
| Flash Point | 3 °C🔬 EPA CompTox |
| Involatility Index | 0.035💻 Calculated |
| log Kp (skin permeability) | -2.651💻 Calculated |
| SMILES | C1CCNCC1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Slow💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | animalicfishyfloral• leffingwell |
| Functional Groups | amine💻 RDKit |
| “Heavy-sweet, nauseating, floral-animal odor of great diffusive power and poor tenacity.”📖 Arctander | |
Flavor Notes (Arctander)
| “But this is not all. The material is permitted for use in food flavors and the use in spice blends may bring a final concentration in the It is sometimes hard to understand for anyone who is not a toxicologist or pharmacologist, but it would be comforting to know what the experts consider "hazardous”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 1.9129 ppm (n=3)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2908⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
Data Sources & Attribution
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.
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: DTXSID6021165
Physical Properties
| Molecular Weight | 85.15 g/mol🔬 EPA CompTox |
| Density | 0.861 g/cm^3🔬 EPA CTX |
| Boiling Point | 106.226 °C🔬 EPA CTX |
| Melting Point | -9.109 °C🔬 EPA CTX |
| Flash Point | 12.471 °C🔬 EPA CTX |
| Refractive Index | 1.429 Dimensionless📊 OPERA |
| Molar Volume | 102.488 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 0.852 Log10 unitless🔬 EPA CTX |
| LogD (pH 5.5) | -3.444 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | -2.334 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 4.04 Log10 unitless🔬 EPA CTX |
| Water Solubility | 11.748 mol/L🔬 EPA CTX |
| Henry's Law Constant | 0 atm-m3/mole🔬 EPA CTX |
Transport Properties
| Vapor Pressure | 31.33 mmHg🔬 EPA CTX |
| Viscosity | 1.38 cP📊 OPERA |
| Surface Tension | 26.933 dyn/cm📊 OPERA |
| Thermal Conductivity | 152.865 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 12.03 Ų💻 Computed |
| H-Bond Donors | 1 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 0 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 26.407 cm^3/mol📊 OPERA |
| Polarizability | 10.468 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.
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