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Molecule
Tert-Butylacrylamide
CAS: 107-58-4 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-58-4
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
107-58-4
SMILES
C=CC(O)=NC(C)(C)C
InChI Key
XFHJDMUEHUHAJW-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
Names and Synonyms
- Tert-Butylacrylamide Common Name
- 2-Propenamide, N-(1,1-dimethylethyl)- Synonym
- Acrylamide, N-tert-butyl- Synonym
- N-(1,1-Dimethylethyl)-2-propenamide Synonym
- N-tert-Butylacrylamide Synonym
- tert-Butylacrylamide Synonym
- NSC 5287 Synonym
- N-tert-Butyl-2-propenamide Synonym
- N-t-Butylacrylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18699999999998 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.977 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=C)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XFHJDMUEHUHAJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | tert-Butylacrylamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.9274 | RDKit |
| Molar Refractivity | 40.01380000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 127.099714036 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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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 = 127.19 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
