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Molecule
2-Acetyl-4-Butyramidophenol
CAS: 40188-45-2 · C12H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40188-45-2
- Molecular Formula
- C12H15NO3
- Molecular Mass
- 221.26 g/mol
Identifiers
CAS Registry Number
40188-45-2
SMILES
CCCC(O)=Nc1ccc(O)c(C(C)=O)c1
InChI Key
FGWZEOPEZISTTR-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16)
Names and Synonyms
- 2-Acetyl-4-Butyramidophenol Synonym
- Butanamide, N-(3-acetyl-4-hydroxyphenyl)- Synonym
- N-(3-Acetyl-4-hydroxyphenyl)butanamide Synonym
- 2-Acetyl-4-butyramidophenol Synonym
- 3′-Acetyl-4′-hydroxybutyranilide Synonym
- N-(3-Acetyl-4-hydroxyphenyl)butyramide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.26 g/mol | CAS Common Chemistry |
| 221.25599999999997 g/mol | RDKit | |
| 221.256 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(=CC=C1O)NC(=O)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FGWZEOPEZISTTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Acetyl-4-butyramidophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89000000000001 Ų | RDKit |
| 69.89 Ų | RDKit | |
| LogP | 2.9829000000000008 | RDKit |
| 2.9829 | RDKit | |
| Molar Refractivity | 62.743100000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 221.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 221.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO3.
