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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 Weight:
101.14899999999999 g/mol
Names and Synonyms:
Isovaleramide
NPS 1776
NSC 402555
Isopentanamide
β-Methylbutyramide
3-Methylbutyramide
Isovaleric acid amide
3-Methylbutanamide
Isovaleramide
Butanamide, 3-methyl-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.14899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5677699999999999 | RDKit |
| molecular_mass | 101.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isovaleramide None | Legacy Database |
| cas-boiling-point | 226 °C None | Legacy Database |
| cas-canonical-smile | O=C(N)CC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SANOUVWGPVYVAV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 137 °C None | Legacy Database |
| cas-name | 3-Methylbutanamide None | Legacy Database |
| wikipedia-name | Isovaleramide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.810499999999987 | RDKit |
