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Molecule
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
Identifiers
CAS Registry Number
17046-22-9
SMILES
CCCCOC(=O)CN=C=O
InChI Key
RMZSOGJUEUFCBK-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c1-2-3-4-11-7(10)5-8-6-9/h2-5H2,1H3
Names and Synonyms
- Butyl 2-Isocyanatoacetate Common Name
- Acetic acid, 2-isocyanato-, butyl ester Synonym
- Acetic acid, isocyanato-, butyl ester Synonym
- Butyl 2-isocyanatoacetate Synonym
- Butyl isocyanatoacetate Synonym
- (Butoxycarbonyl)methyl isocyanate Synonym
- NSC 518681 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.169 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
