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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 Mass:
117.15 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)
Key Properties
Boiling Point
170-175 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
316.5 °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 | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.078978592 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isovaline | CAS Common Chemistry |
| Boiling Point | 170-175 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GCHPUFAZSONQIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316.5 °C | CAS Common Chemistry |
| Name | DL-Isovaline | CAS Common Chemistry |
| Isovaline | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.19839999999999997 | RDKit |
| Molar Refractivity | 30.51919999999999 | RDKit |
