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Molecule
Dehydroascorbic Acid
CAS: 490-83-5 · C6H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 490-83-5
- Molecular Formula
- C6H6O6
- Molecular Mass
- 174.11 g/mol
Identifiers
CAS Registry Number
490-83-5
SMILES
O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O
InChI Key
SBJKKFFYIZUCET-JLAZNSOCSA-N
InChI
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
Names and Synonyms
- Dehydroascorbic Acid Synonym
- L-threo-2,3-Hexodiulosonic acid, γ-lactone Synonym
- Dehydroascorbic acid, L- Synonym
- DHAA Synonym
- Oxidized ascorbic acid Synonym
- L-Ascorbic acid, dehydro- Synonym
- L-Dehydroascorbic acid Synonym
- Dehydroascorbic acid Synonym
- L-threo-Dehydroascorbic acid Synonym
- Dehydro-L-ascorbic acid Synonym
- L-Ascorbic acid, oxidized Synonym
- Oxidized vitamin C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.11 g/mol | CAS Common Chemistry |
| 174.10799999999998 g/mol | RDKit | |
| 174.108 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dehydroascorbic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C(=O)C1=O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBJKKFFYIZUCET-JLAZNSOCSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C (decomp) | CAS Common Chemistry |
| Name | Dehydroascorbic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.9 Ų | RDKit |
| LogP | -2.5967999999999996 | RDKit |
| -2.5968 | RDKit | |
| Molar Refractivity | 32.986599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 174.01643791200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 = 174.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O6.
