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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
Names and Synonyms:
Butanoic Acid, 3-Oxo-, (4-Nitrophenyl)Methyl Ester
Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester
Acetoacetic acid, p-nitrobenzyl ester
p-Nitrobenzyl 3-oxobutanoate
4-Nitrobenzyl acetoacetate
p-Nitrobenzyl acetoacetate
4-Nitrobenzyl acetylacetate
(4-Nitrophenyl)methyl 3-oxobutanoate
Identifiers:
SMILES:
CC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
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
Key Properties
Melting Point
47-49 °C
CAS Common Chemistry
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 | 237.21 g/mol | CAS Common Chemistry |
| 237.211 g/mol | RDKit | |
| 237.063722452 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 |
| LogP | 1.6171 | RDKit |
| Molar Refractivity | 58.19040000000002 | RDKit |
