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Molecule
Isovaleramide
CAS: 541-46-8 · C5H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-46-8
- Molecular Formula
- C5H11NO
- Molecular Mass
- 101.15 g/mol
Identifiers
CAS Registry Number
541-46-8
SMILES
CC(C)CC(=N)O
InChI Key
SANOUVWGPVYVAV-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
Names and Synonyms
- Isovaleramide Common Name
- Butanamide, 3-methyl- Synonym
- Isovaleramide Synonym
- 3-Methylbutanamide Synonym
- Isovaleric acid amide Synonym
- 3-Methylbutyramide Synonym
- β-Methylbutyramide Synonym
- Isopentanamide Synonym
- NSC 402555 Synonym
- NPS 1776 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.15 g/mol | CAS Common Chemistry |
| 101.14899999999999 g/mol | RDKit | |
| 101.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isovaleramide | CAS Common Chemistry |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SANOUVWGPVYVAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 3-Methylbutanamide | CAS Common Chemistry |
| Isovaleramide | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.5677699999999999 | RDKit |
| 1.5678 | RDKit | |
| Molar Refractivity | 29.810499999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 101.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 101.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO.
