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Molecule
Β-Ketoadipic Acid
CAS: 689-31-6 · C6H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 689-31-6
- Molecular Formula
- C6H8O5
- Molecular Mass
- 160.12 g/mol
Identifiers
CAS Registry Number
689-31-6
SMILES
O=C(O)CCC(=O)CC(=O)O
InChI Key
RTGHRDFWYQHVFW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
Names and Synonyms
- Β-Ketoadipic Acid Common Name
- Hexanedioic acid, 3-oxo- Synonym
- 3-Oxohexanedioic acid Synonym
- β-Ketoadipic acid Synonym
- β-Oxoadipic acid Synonym
- 3-Oxoadipic acid Synonym
- 3-Ketoadipic acid Synonym
- NSC 18511 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.12 g/mol | CAS Common Chemistry |
| 160.125 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(=O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C | CAS Common Chemistry |
| Name | β-Ketoadipic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -0.10500000000000004 | RDKit |
| -0.105 | RDKit | |
| Molar Refractivity | 34.12959999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 160.037173356 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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MW = 160.12 g/mol. Edit any field — others recompute live.
