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Tri-O-Acetyl-D-Glucal
CAS: 2873-29-2 | C12H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2873-29-2
Molecular Formula:
C12H16O7
Molecular Mass:
272.25 g/mol
Names and Synonyms:
Tri-O-Acetyl-D-Glucal
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-, 3,4,6-triacetate
D-arabino-Hex-1-enopyranose, 1,2-dideoxy-, triacetate
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-, triacetate
3,4,6-Tri-O-acetyl-D-glucal
3,4,6-Tri-O-acetyl-1,2-dideoxy-D-arabino-hex-1-enopyranose
D-Glucal triacetate
Tri-O-acetyl-D-glucal
Triacetyl-D-glucal
Tri-O-acetylglucal
3,4,6-Tri-O-acetylglucal
3,4,6-Tris-O-acetyl-D-glucal
Identifiers:
SMILES:
CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
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
Key Properties
Boiling Point
115-125 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
54-55 °C @ Solvent: Ethanol
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 | 272.25 g/mol | CAS Common Chemistry |
| 272.253 g/mol | RDKit | |
| 272.08960285200004 g/mol | RDKit | |
| Boiling Point | 115-125 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 61.75400000000003 | RDKit |
