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Molecule
Succinylacetone
CAS: 51568-18-4 · C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51568-18-4
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
51568-18-4
SMILES
CC(=O)CC(=O)CCC(=O)O
InChI Key
WYEPBHZLDUPIOD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
Names and Synonyms
- Succinylacetone Common Name
- Heptanoic acid, 4,6-dioxo- Synonym
- 4,6-Dioxoheptanoic acid Synonym
- Succinylacetone Synonym
- NSC 174804 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Succinylacetone | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WYEPBHZLDUPIOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Succinylacetone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 0.39940000000000014 | RDKit |
| 0.3994 | RDKit | |
| Molar Refractivity | 37.1748 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 158.0579088 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 = 158.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
