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Molecule
D-Erythro-Hex-2-Enonic Acid, Γ-Lactone, Sodium Salt (1:?)
CAS: 7378-23-6 · C6H8NaO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7378-23-6
- Molecular Formula
- C6H8NaO6
- Molecular Mass
- 199.11 g/mol
Identifiers
CAS Registry Number
7378-23-6
SMILES
O=C1O[C@H]([C@H](O)CO)C(O)=C1O.[Na]
InChI Key
WTTKTIBMFBIUSE-RKJRWTFHSA-N
InChI
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/t2-,5-;/m1./s1
Names and Synonyms
- D-Erythro-Hex-2-Enonic Acid, Γ-Lactone, Sodium Salt (1:?) Synonym
- D-erythro-Hex-2-enonic acid, γ-lactone, sodium salt (1:?) Synonym
- D-erythro-Hex-2-enonic acid, γ-lactone, sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.11 g/mol | CAS Common Chemistry |
| 199.114 g/mol | RDKit | |
| 200.122 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC(C(O)=C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/t2-,5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTTKTIBMFBIUSE-RKJRWTFHSA-N | CAS Common Chemistry |
| Name | D-erythro-Hex-2-enonic acid, γ-lactone, sodium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | -1.7881999999999993 | RDKit |
| -1.7882 | RDKit | |
| Molar Refractivity | 41.010200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 199.021857256 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 = 199.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8NaO6.
