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Erythorbic Acid
CAS: 89-65-6 | C6H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-65-6
- Molecular Formula
- C6H8O6
- Molecular Mass
- 176.12 g/mol
Identifiers
CAS Registry Number
89-65-6
SMILES
O=C1O[C@H]([C@H](O)CO)C(O)=C1O
InChI Key
CIWBSHSKHKDKBQ-DUZGATOHSA-N
InChI
InChI=1S/C6H8O6/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
- Erythorbic Acid Synonym
- D-erythro-Hex-2-enonic acid, γ-lactone Synonym
- Erythorbic acid Synonym
- D-erythro-Hexonic acid, 3-keto-, γ-lactone Synonym
- Erycorbin Synonym
- Glucosaccharonic acid Synonym
- Isoascorbic acid Synonym
- Isovitamin C Synonym
- Mercate 5 Synonym
- Saccharosonic acid Synonym
- D-Araboascorbic acid Synonym
- Araboascorbic acid, D- Synonym
- D-(-)-Isoascorbic acid Synonym
- Araboascorbic acid Synonym
- D-Isoascorbic acid Synonym
- Neo-Cebicure Synonym
- D-Erythorbic acid Synonym
- D-arabino-Ascorbic acid Synonym
- NSC 8117 Synonym
- E 315 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.12 g/mol | CAS Common Chemistry |
| 176.124 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.654 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Erythorbic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C(O)=C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O6/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=CIWBSHSKHKDKBQ-DUZGATOHSA-N | CAS Common Chemistry |
| Melting Point | 174 °C (decomp) | CAS Common Chemistry |
| Name | Erythorbic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -1.4073999999999995 | RDKit |
| -1.4074 | RDKit | |
| Molar Refractivity | 35.25619999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.032087976 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
Related
Related molecules
Other compounds with formula C6H8O6.
