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Molecule
3-Oxo-N-(Phenylmethyl)Butanamide
CAS: 882-36-0 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 882-36-0
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
882-36-0
SMILES
CC(=O)CC(O)=NCc1ccccc1
InChI Key
KOHNUEXAOQRRPI-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Oxo-N-(Phenylmethyl)Butanamide Systematic Name
- Butanamide, 3-oxo-N-(phenylmethyl)- Synonym
- Acetoacetamide, N-benzyl- Synonym
- 3-Oxo-N-(phenylmethyl)butanamide Synonym
- Acetoacetobenzylamide Synonym
- N-Benzylacetoacetamide Synonym
- NSC 60240 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.23000000000002 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 |
| 2.1222 | RDKit | |
| Molar Refractivity | 55.50780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
