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Dodecyl Isocyanate
CAS: 4202-38-4 | C13H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4202-38-4
Molecular Formula:
C13H25NO
Molecular Mass:
211.35 g/mol
Names and Synonyms:
Dodecyl Isocyanate
Dodecane, 1-isocyanato-
Isocyanic acid, dodecyl ester
1-Isocyanatododecane
Dodecyl isocyanate
Lauryl isocyanate
1-Dodecyl isocyanate
Identifiers:
SMILES:
CCCCCCCCCCCCN=C=O
InChI:
InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
Key Properties
Boiling Point
140-145 °C @ Press: 11 Torr
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 | 211.35 g/mol | CAS Common Chemistry |
| 211.34899999999996 g/mol | RDKit | |
| 211.19361442 g/mol | RDKit | |
| Boiling Point | 140-145 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIDSTEJLDQMWBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dodecyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 4.243100000000004 | RDKit |
| Molar Refractivity | 64.83250000000005 | RDKit |
