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Molecule
Octadecyl Isocyanate
CAS: 112-96-9 · C19H37NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-96-9
- Molecular Formula
- C19H37NO
- Molecular Mass
- 295.51 g/mol
Identifiers
CAS Registry Number
112-96-9
SMILES
CCCCCCCCCCCCCCCCCCN=C=O
InChI Key
QWDQYHPOSSHSAW-UHFFFAOYSA-N
InChI
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
Names and Synonyms
- Octadecyl Isocyanate Synonym
- Baykanol OI Synonym
- Mondur O Synonym
- n-Octadecyl isocyanate Synonym
- 1-Octadecyl isocyanate Synonym
- Millionate O Synonym
- NSC 66466 Synonym
- ODI Synonym
- Octadecane, 1-isocyanato- Synonym
- Isocyanic acid, octadecyl ester Synonym
- 1-Isocyanatooctadecane Synonym
- Stearyl isocyanate Synonym
- Octadecyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.51 g/mol | CAS Common Chemistry |
| 295.5109999999999 g/mol | RDKit | |
| 295.511 g/mol | RDKit | |
| Canonical SMILES | O=C=NCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWDQYHPOSSHSAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15-16 °C | CAS Common Chemistry |
| Name | Octadecyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 6.583700000000007 | RDKit |
| 6.5837 | RDKit | |
| 6.46 | chempirical lib | |
| Molar Refractivity | 92.53450000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 295.287514804 g/mol | RDKit |
| Boiling Point | 190-210 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 295.51 g/mol. Edit any field — others recompute live.
