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Molecule
Β-D-Glucopyranose, 1,2,3,4-Tetraacetate
CAS: 13100-46-4 · C14H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13100-46-4
- Molecular Formula
- C14H20O10
- Molecular Mass
- 348.30 g/mol
Identifiers
CAS Registry Number
13100-46-4
SMILES
CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChI Key
FEQXFAYSNRWXDW-RKQHYHRCSA-N
InChI
InChI=1S/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
Names and Synonyms
- Β-D-Glucopyranose, 1,2,3,4-Tetraacetate Systematic Name
- β-D-Glucopyranose, 1,2,3,4-tetraacetate Synonym
- Glucopyranose, 1,2,3,4-tetraacetate, β-D- Synonym
- 1,2,3,4-Tetra-O-acetyl-β-D-glucopyranose Synonym
- 1,2,3,4-Tetra-O-acetyl-β-D-glucose Synonym
- NSC 409250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.30 g/mol | CAS Common Chemistry |
| 348.30400000000014 g/mol | RDKit | |
| 348.304 g/mol | RDKit | |
| Boiling Point | 0.120 °C (approx) @ Press: 1 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1OC(CO)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FEQXFAYSNRWXDW-RKQHYHRCSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | β-D-Glucopyranose, 1,2,3,4-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.66000000000003 Ų | RDKit |
| 134.66 Ų | RDKit | |
| LogP | -0.9381999999999986 | RDKit |
| -0.9382 | RDKit | |
| Molar Refractivity | 74.17480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 348.10564683999996 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.
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MW = 348.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O10.
