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Molecule
L-Α-Aminoadipic Acid
CAS: 1118-90-7 · C6H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-90-7
- Molecular Formula
- C6H11NO4
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1118-90-7
SMILES
N[C@@H](CCCC(=O)O)C(=O)O
InChI Key
OYIFNHCXNCRBQI-BYPYZUCNSA-N
InChI
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Names and Synonyms
- L-Α-Aminoadipic Acid Common Name
- Hexanedioic acid, 2-amino-, (2S)- Synonym
- Hexanedioic acid, 2-amino-, L- Synonym
- Hexanedioic acid, 2-amino-, (S)- Synonym
- (2S)-2-Aminohexanedioic acid Synonym
- L-α-Aminoadipic acid Synonym
- L-2-Aminoadipic acid Synonym
- L-α-Aminoadipate Synonym
- (S)-2-Aminoadipic acid Synonym
- L-Aminoadipic acid Synonym
- (S)-2-Aminohexanedioic acid Synonym
- (2S)-2-Aminohexanedioic acid Synonym
- (2S)-2-Azaniumyl-6-hydroxy-6-oxohexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15699999999998 g/mol | RDKit | |
| 161.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | L-α-Aminoadipic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | -0.3468000000000003 | RDKit |
| -0.3468 | RDKit | |
| Molar Refractivity | 37.09799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 161.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO4.
