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Molecule
Butanoic Acid, 3-Oxo-, (4-Nitrophenyl)Methyl Ester
CAS: 61312-84-3 · C11H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61312-84-3
- Molecular Formula
- C11H11NO5
- Molecular Mass
- 237.21 g/mol
Identifiers
CAS Registry Number
61312-84-3
SMILES
CC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChI Key
KQPGVCMZXFBYMM-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3
Names and Synonyms
- Butanoic Acid, 3-Oxo-, (4-Nitrophenyl)Methyl Ester Systematic Name
- Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester Synonym
- Acetoacetic acid, p-nitrobenzyl ester Synonym
- p-Nitrobenzyl 3-oxobutanoate Synonym
- 4-Nitrobenzyl acetoacetate Synonym
- p-Nitrobenzyl acetoacetate Synonym
- 4-Nitrobenzyl acetylacetate Synonym
- (4-Nitrophenyl)methyl 3-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.21 g/mol | CAS Common Chemistry |
| 237.211 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQPGVCMZXFBYMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-49 °C | CAS Common Chemistry |
| Name | Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.51 Ų | RDKit |
| 81.67 Ų | chempirical lib | |
| LogP | 1.6171 | RDKit |
| Molar Refractivity | 58.19040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 237.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 237.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO5.
