Back to Search
Molecule
Α-Aminoadipate Pathway
CAS: 542-32-5 · C6H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-32-5
- Molecular Formula
- C6H11NO4
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
542-32-5
SMILES
NC(CCCC(=O)O)C(=O)O
InChI Key
OYIFNHCXNCRBQI-UHFFFAOYSA-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)
Names and Synonyms
- Α-Aminoadipate Pathway Synonym
- Hexanedioic acid, 2-amino- Synonym
- 2-Aminohexanedioic acid Synonym
- α-Aminoadipic acid Synonym
- 2-Aminoadipic acid Synonym
- 2-Aminoadipate Synonym
- DL-α-Aminoadipic acid Synonym
- DL-2-Aminohexanedioic acid Synonym
- DL-2-Aminoadipic acid Synonym
- (±)-2-Aminoadipic acid Synonym
- NSC 46994 Synonym
- (±)-α-Aminoadipic acid 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%91-Aminoadipate_pathway | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-189 °C (decomp) | CAS Common Chemistry |
| Name | 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
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
Convert
Quick conversion
MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO4.
