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Molecule
2-Isocyanatoethyl 2,6-Diisocyanatocaproate
CAS: 69878-18-8 · C11H13N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69878-18-8
- Molecular Formula
- C11H13N3O5
- Molecular Mass
- 267.24 g/mol
Identifiers
CAS Registry Number
69878-18-8
SMILES
O=C=NCCCCC(N=C=O)C(=O)OCCN=C=O
InChI Key
GNDOBZLRZOCGAS-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Isocyanatoethyl 2,6-Diisocyanatocaproate Systematic Name
- Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester Synonym
- 2,6-Diisocyanatocaproic acid β-isocyanatoethyl ester Synonym
- (±)-2-Isocyanatoethyl 2,6-diisocyanatohexanoate Synonym
- 2-Isocyanatoethyl 2,6-diisocyanatohexanoate Synonym
- 2-Isocyanatoethyl 2,6-diisocyanatocaproate Synonym
- Lysine triisocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.24 g/mol | CAS Common Chemistry |
| 267.241 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 |
| 0.0759 | RDKit | |
| 0.07 | chempirical lib | |
| Molar Refractivity | 62.69650000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 267.08552051600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 267.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N3O5.
