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Butyl 2-Isocyanatoacetate
CAS: 17046-22-9 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17046-22-9
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
Butyl 2-Isocyanatoacetate
Acetic acid, 2-isocyanato-, butyl ester
Acetic acid, isocyanato-, butyl ester
Butyl 2-isocyanatoacetate
Butyl isocyanatoacetate
(Butoxycarbonyl)methyl isocyanate
NSC 518681
Identifiers:
SMILES:
CCCCOC(=O)CN=C=O
InChI:
InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
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 | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C=NCC(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMZSOGJUEUFCBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 2-isocyanatoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.73 Ų | RDKit |
| LogP | 0.6655 | RDKit |
| Molar Refractivity | 38.855500000000006 | RDKit |
