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Molecule
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 Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
13265-84-4
SMILES
OC[C@H]1OC=C[C@@H](O)[C@@H]1O
InChI Key
YVECGMZCTULTIS-PBXRRBTRSA-N
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
Names and Synonyms
- Glucal Synonym
- D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy- Synonym
- D-arabino-Hex-1-enopyranose, 1,2-dideoxy- Synonym
- Glucal Synonym
- 1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol Synonym
- D-Glucal Synonym
- D-(+)-Glucal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glucal | CAS Common Chemistry |
| Canonical SMILES | OCC1OC=CC(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YVECGMZCTULTIS-PBXRRBTRSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | D-(+)-Glucal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.92 Ų | RDKit |
| LogP | -1.3870000000000002 | RDKit |
| -1.387 | RDKit | |
| Molar Refractivity | 33.11239999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 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.
External Resources
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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
