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3-Oxo-N-(Phenylmethyl)Butanamide
CAS: 882-36-0 | C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
882-36-0
Molecular Formula:
C11H13NO2
Molecular Mass:
191.23 g/mol
Names and Synonyms:
3-Oxo-N-(Phenylmethyl)Butanamide
Butanamide, 3-oxo-N-(phenylmethyl)-
Acetoacetamide, N-benzyl-
3-Oxo-N-(phenylmethyl)butanamide
Acetoacetobenzylamide
N-Benzylacetoacetamide
NSC 60240
Identifiers:
SMILES:
CC(=O)CC(O)=NCc1ccccc1
InChI:
InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
Key Properties
Melting Point
101-102 °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 | 191.23 g/mol | CAS Common Chemistry |
| 191.23000000000002 g/mol | RDKit | |
| 191.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=KOHNUEXAOQRRPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 3-Oxo-N-(phenylmethyl)butanamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.1222000000000003 | RDKit |
| Molar Refractivity | 55.50780000000003 | RDKit |
