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Molecule
N-Octadecylurea
CAS: 2158-08-9 · C19H40N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2158-08-9
- Molecular Formula
- C19H40N2O
- Molecular Mass
- 312.54 g/mol
Identifiers
CAS Registry Number
2158-08-9
SMILES
CCCCCCCCCCCCCCCCCCNC(=N)O
InChI Key
GJNDMSSZEBNLPU-UHFFFAOYSA-N
InChI
InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h2-18H2,1H3,(H3,20,21,22)
Names and Synonyms
- N-Octadecylurea Synonym
- Urea, N-octadecyl- Synonym
- Urea, octadecyl- Synonym
- N-Octadecylurea Synonym
- Octadecylurea Synonym
- N-Stearylurea Synonym
- Stearylurea Synonym
- NSC 16075 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.54 g/mol | CAS Common Chemistry |
| 312.54199999999986 g/mol | RDKit | |
| 312.542 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h2-18H2,1H3,(H3,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=GJNDMSSZEBNLPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | N-Octadecylurea | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 6.330270000000005 | RDKit |
| 6.3303 | RDKit | |
| 6.35 | chempirical lib | |
| Molar Refractivity | 97.90420000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 312.31406389999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 312.54 g/mol. Edit any field — others recompute live.
