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Molecule
3-O-Ethylascorbic Acid
CAS: 86404-04-8 · C8H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86404-04-8
- Molecular Formula
- C8H12O6
- Molecular Mass
- 204.18 g/mol
Identifiers
CAS Registry Number
86404-04-8
SMILES
CCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChI Key
ZGSCRDSBTNQPMS-UJURSFKZSA-N
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
Names and Synonyms
- 3-O-Ethylascorbic Acid Systematic Name
- L-Ascorbic acid, 3-O-ethyl- Synonym
- 3-O-Ethyl-L-ascorbic acid Synonym
- L-Ascorbic acid 3-O-ethyl ether Synonym
- 3-O-Ethylascorbic acid Synonym
- VC Ethyl Synonym
- COS-VCE Synonym
- ENB-VCE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.18 g/mol | CAS Common Chemistry |
| 204.178 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 |
| 96.22 Ų | RDKit | |
| LogP | -0.9289000000000003 | RDKit |
| -0.9289 | RDKit | |
| Molar Refractivity | 44.25340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 204.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 204.18 g/mol. Edit any field — others recompute live.
