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
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.
