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Octadecyl Isocyanate
CAS: 112-96-9 | C19H37NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-96-9
Molecular Formula:
C19H37NO
Molecular Mass:
295.51 g/mol
Names and Synonyms:
Octadecyl Isocyanate
Baykanol OI
Mondur O
n-Octadecyl isocyanate
1-Octadecyl isocyanate
Millionate O
NSC 66466
ODI
Octadecane, 1-isocyanato-
Isocyanic acid, octadecyl ester
1-Isocyanatooctadecane
Stearyl isocyanate
Octadecyl isocyanate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCN=C=O
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
Key Properties
Boiling Point
190-210 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
15-16 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.51 g/mol | CAS Common Chemistry |
| 295.5109999999999 g/mol | RDKit | |
| 295.287514804 g/mol | RDKit | |
| Boiling Point | 190-210 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 92.53450000000008 | RDKit |
