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Isovaleramide
CAS: 541-46-8 | C5H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-46-8
Molecular Formula:
C5H11NO
Molecular Mass:
101.15 g/mol
Names and Synonyms:
Isovaleramide
Butanamide, 3-methyl-
Isovaleramide
3-Methylbutanamide
Isovaleric acid amide
3-Methylbutyramide
β-Methylbutyramide
Isopentanamide
NSC 402555
NPS 1776
Identifiers:
SMILES:
CC(C)CC(=N)O
InChI:
InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
Key Properties
Boiling Point
226 °C
CAS Common Chemistry
Melting Point
137 °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 | 101.15 g/mol | CAS Common Chemistry |
| 101.14899999999999 g/mol | RDKit | |
| 101.084063972 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 |
| Molar Refractivity | 29.810499999999987 | RDKit |
