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Isovaline
CAS: 595-39-1 | C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-39-1
Molecular Formula:
C5H11NO2
Molecular Weight:
117.14799999999998 g/mol
Names and Synonyms:
Isovaline
Isovaline
DL-Isovaline
dl-2-Amino-2-methylbutyric acid
DL-α-Ethylalanine
DL-α-Amino-α-methylbutyric acid
Alanine, 2-ethyl-
2-Amino-2-methylbutanoic acid
2-Amino-2-methylbutyric acid
2-Azaniumyl-2-methylbutanoate
Identifiers:
SMILES:
CCC(C)(N)C(=O)O
InChI:
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
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 | 117.14799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.19839999999999997 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isovaline None | Legacy Database |
| cas-boiling-point | 170-175 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=GCHPUFAZSONQIV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 316.5 °C None | Legacy Database |
| cas-name | DL-Isovaline None | Legacy Database |
| wikipedia-name | Isovaline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.51919999999999 | RDKit |
