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Glucal
CAS: 13265-84-4 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13265-84-4
Molecular Formula:
C6H10O4
Molecular Weight:
146.142 g/mol
Names and Synonyms:
Glucal
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-
D-arabino-Hex-1-enopyranose, 1,2-dideoxy-
Glucal
1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol
D-Glucal
D-(+)-Glucal
Identifiers:
SMILES:
OC[C@H]1OC=C[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6+/m1/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.92 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3870000000000002 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Glucal None | Legacy Database |
| cas-canonical-smile | OCC1OC=CC(O)C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6+/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YVECGMZCTULTIS-PBXRRBTRSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | D-(+)-Glucal None | Legacy Database |
| wikipedia-name | Glucal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.11239999999999 | RDKit |
