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Molecule
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
Identifiers
CAS Registry Number
595-39-1
SMILES
CCC(C)(N)C(=O)O
InChI Key
GCHPUFAZSONQIV-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
Names and Synonyms
- Isovaline Synonym
- Isovaline Synonym
- DL-Isovaline Synonym
- dl-2-Amino-2-methylbutyric acid Synonym
- DL-α-Ethylalanine Synonym
- DL-α-Amino-α-methylbutyric acid Synonym
- Alanine, 2-ethyl- Synonym
- 2-Amino-2-methylbutanoic acid Synonym
- 2-Amino-2-methylbutyric acid Synonym
- 2-Azaniumyl-2-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isovaline | 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.19839999999999997 | RDKit |
| 0.1984 | RDKit | |
| Molar Refractivity | 30.51919999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
| Boiling Point | 170-175 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
