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3-O-Ethylascorbic Acid
CAS: 86404-04-8 | C8H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86404-04-8
Molecular Formula:
C8H12O6
Molecular Mass:
204.18 g/mol
Names and Synonyms:
3-O-Ethylascorbic Acid
L-Ascorbic acid, 3-O-ethyl-
3-O-Ethyl-L-ascorbic acid
L-Ascorbic acid 3-O-ethyl ether
3-O-Ethylascorbic acid
VC Ethyl
COS-VCE
ENB-VCE
Identifiers:
SMILES:
CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChI:
InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
Key Properties
Melting Point
116-117.5 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
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 | 204.18 g/mol | CAS Common Chemistry |
| 204.178 g/mol | RDKit | |
| 204.063388104 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(OCC)=C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGSCRDSBTNQPMS-UJURSFKZSA-N | CAS Common Chemistry |
| Melting Point | 116-117.5 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 3-O-Ethylascorbic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.22000000000001 Ų | RDKit |
| LogP | -0.9289000000000003 | RDKit |
| Molar Refractivity | 44.25340000000002 | RDKit |
