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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
Names and Synonyms:
Sodium Dehydroacetate
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium (1:1)
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium
4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone, sodium deriv.
Dehydroacetic acid, sodium deriv.
Dehydroacetic acid sodium salt
DHA-S
DHA-sodium
DHN
Harven
Sodium dehydroacetate
Prevan
New Side S 01
3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt
TRIstat SDHA
Identifiers:
SMILES:
CC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChI:
InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1
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 | 190.13 g/mol | CAS Common Chemistry |
| 190.12999999999997 g/mol | RDKit | |
| 190.024202984 g/mol | RDKit | |
| 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 |
| LogP | -2.7660799999999988 | RDKit |
| Molar Refractivity | 41.58250000000001 | RDKit |
