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Molecule
Tri-O-Acetyl-D-Glucal
CAS: 2873-29-2 · C12H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2873-29-2
- Molecular Formula
- C12H16O7
- Molecular Mass
- 272.25 g/mol
Identifiers
CAS Registry Number
2873-29-2
SMILES
CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
LLPWGHLVUPBSLP-UTUOFQBUSA-N
InChI
InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1
Names and Synonyms
- Tri-O-Acetyl-D-Glucal Common Name
- D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-, 3,4,6-triacetate Synonym
- D-arabino-Hex-1-enopyranose, 1,2-dideoxy-, triacetate Synonym
- D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-, triacetate Synonym
- 3,4,6-Tri-O-acetyl-D-glucal Synonym
- 3,4,6-Tri-O-acetyl-1,2-dideoxy-D-arabino-hex-1-enopyranose Synonym
- D-Glucal triacetate Synonym
- Tri-O-acetyl-D-glucal Synonym
- Triacetyl-D-glucal Synonym
- Tri-O-acetylglucal Synonym
- 3,4,6-Tri-O-acetylglucal Synonym
- 3,4,6-Tris-O-acetyl-D-glucal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.25 g/mol | CAS Common Chemistry |
| 272.253 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC=CC(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLPWGHLVUPBSLP-UTUOFQBUSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Tri-O-acetyl-D-glucal | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.13 Ų | RDKit |
| LogP | 0.3253999999999997 | RDKit |
| 0.3254 | RDKit | |
| Molar Refractivity | 61.75400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 272.08960285200004 g/mol | RDKit |
| Boiling Point | 115-125 °C @ 0.01 Torr | CAS Common Chemistry |
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
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MW = 272.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O7.
