Back to Search
2-Isocyanatoethyl 2,6-Diisocyanatocaproate
CAS: 69878-18-8 | C11H13N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69878-18-8
Molecular Formula:
C11H13N3O5
Molecular Mass:
267.24 g/mol
Names and Synonyms:
2-Isocyanatoethyl 2,6-Diisocyanatocaproate
Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester
2,6-Diisocyanatocaproic acid β-isocyanatoethyl ester
(±)-2-Isocyanatoethyl 2,6-diisocyanatohexanoate
2-Isocyanatoethyl 2,6-diisocyanatohexanoate
2-Isocyanatoethyl 2,6-diisocyanatocaproate
Lysine triisocyanate
Identifiers:
SMILES:
O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O
InChI:
InChI=1S/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2
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 | 267.24 g/mol | CAS Common Chemistry |
| 267.241 g/mol | RDKit | |
| 267.08552051600003 g/mol | RDKit | |
| Canonical SMILES | O=C=NCCOC(=O)C(N=C=O)CCCCN=C=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GNDOBZLRZOCGAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isocyanatoethyl 2,6-diisocyanatocaproate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.59 Ų | RDKit |
| LogP | 0.07589999999999986 | RDKit |
| Molar Refractivity | 62.69650000000003 | RDKit |
