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Molecule
Sodium Dehydroacetate
CAS: 4418-26-2 · C8H7NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4418-26-2
- Molecular Formula
- C8H7NaO4
- Molecular Mass
- 190.13 g/mol
Identifiers
CAS Registry Number
4418-26-2
SMILES
CC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChI Key
YIOCQGHBBNGBND-UHFFFAOYSA-N
InChI
InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1
Names and Synonyms
- Sodium Dehydroacetate Synonym
- 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium (1:1) Synonym
- 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium Synonym
- 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone, sodium deriv. Synonym
- Dehydroacetic acid, sodium deriv. Synonym
- Dehydroacetic acid sodium salt Synonym
- DHA-S Synonym
- DHA-sodium Synonym
- DHN Synonym
- Harven Synonym
- Sodium dehydroacetate Synonym
- Prevan Synonym
- New Side S 01 Synonym
- 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt Synonym
- TRIstat SDHA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.13 g/mol | CAS Common Chemistry |
| 190.12999999999997 g/mol | RDKit | |
| 192.146 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_dehydroacetate | CAS Common Chemistry |
| Canonical SMILES | [Na+].O=C1OC(=CC(=O)[C-]1C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIOCQGHBBNGBND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium dehydroacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.35 Ų | RDKit |
| 60.44 Ų | chempirical lib | |
| LogP | -2.7660799999999988 | RDKit |
| -2.7661 | RDKit | |
| Molar Refractivity | 41.58250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 190.024202984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 190.13 g/mol. Edit any field — others recompute live.
