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L-Α-Aminoadipic Acid
CAS: 1118-90-7 | C6H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-90-7
Molecular Formula:
C6H11NO4
Molecular Mass:
161.16 g/mol
Names and Synonyms:
L-Α-Aminoadipic Acid
Hexanedioic acid, 2-amino-, (2S)-
Hexanedioic acid, 2-amino-, L-
Hexanedioic acid, 2-amino-, (S)-
(2S)-2-Aminohexanedioic acid
L-α-Aminoadipic acid
L-2-Aminoadipic acid
L-α-Aminoadipate
(S)-2-Aminoadipic acid
L-Aminoadipic acid
(S)-2-Aminohexanedioic acid
(2S)-2-Aminohexanedioic acid
(2S)-2-Azaniumyl-6-hydroxy-6-oxohexanoate
Identifiers:
SMILES:
N[C@@H](CCCC(=O)O)C(=O)O
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
Key Properties
Melting Point
193-194 °C @ Solvent: Water, Ethanol
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 | 161.16 g/mol | CAS Common Chemistry |
| 161.15699999999998 g/mol | RDKit | |
| 161.068807832 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 |
| LogP | -0.3468000000000003 | RDKit |
| Molar Refractivity | 37.09799999999999 | RDKit |
