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Molecule
Dl-Aspartic Acid
CAS: 617-45-8 · C4H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 617-45-8
- Molecular Formula
- C4H7NO4
- Molecular Mass
- 133.10 g/mol
Identifiers
CAS Registry Number
617-45-8
SMILES
NC(CC(=O)O)C(=O)O
InChI Key
CKLJMWTZIZZHCS-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
Names and Synonyms
- Dl-Aspartic Acid Synonym
- Aspartic acid Synonym
- Aspartic acid, DL- Synonym
- DL-Aspartic acid Synonym
- DL-Aminosuccinic acid Synonym
- (RS)-Aspartic acid Synonym
- (±)-Aspartic acid Synonym
- Aminosuccinic acid Synonym
- NSC 141379 Synonym
- 2-Aminobutanedioic acid Synonym
- 2-Azaniumyl-4-hydroxy-4-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.10 g/mol | CAS Common Chemistry |
| 133.10299999999998 g/mol | RDKit | |
| 133.103 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.663 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CKLJMWTZIZZHCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275 °C | CAS Common Chemistry |
| Name | DL-Aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -1.127 | RDKit |
| Molar Refractivity | 27.863999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 133.10 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO4.
