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Dl-Aspartic Acid
CAS: 617-45-8 | C4H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-45-8
Molecular Formula:
C4H7NO4
Molecular Weight:
133.10299999999998 g/mol
Names and Synonyms:
Dl-Aspartic Acid
Aspartic acid
Aspartic acid, DL-
DL-Aspartic acid
DL-Aminosuccinic acid
(RS)-Aspartic acid
(±)-Aspartic acid
Aminosuccinic acid
NSC 141379
2-Aminobutanedioic acid
2-Azaniumyl-4-hydroxy-4-oxobutanoate
Identifiers:
SMILES:
NC(CC(=O)O)C(=O)O
InChI:
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
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 | 133.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.037507704 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.127 | RDKit |
| molecular_mass | 133.10 g/mol | Legacy Database |
| density | 1.66 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)CC(N)C(=O)O None | Legacy Database |
| cas-density | 1.663 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 275 °C None | Legacy Database |
| cas-name | DL-Aspartic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.863999999999997 | RDKit |
