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Molecule
Diacetone-D-Glucose
CAS: 582-52-5 · C12H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-52-5
- Molecular Formula
- C12H20O6
- Molecular Mass
- 260.29 g/mol
Identifiers
CAS Registry Number
582-52-5
SMILES
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O)[C@H]2O1
InChI Key
KEJGAYKWRDILTF-JDDHQFAOSA-N
InChI
InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
Names and Synonyms
- Diacetone-D-Glucose Common Name
- α-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)- Synonym
- Glucofuranose, 1,2:5,6-di-O-isopropylidene-, α-D- Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv. Synonym
- 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-glucofuranose Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-glucose Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose Synonym
- 1,2:5,6-Diisopropylidene-α-D-glucofuranose Synonym
- Diacetone glucose Synonym
- Diacetone-D-glucose Synonym
- 1,2:5,6-Di-O-isopropylidene-D-glucose Synonym
- (-)-1,2:5,6-Di-O-isopropylidene-α-D-glucofuranose Synonym
- Glucose bisacetonide Synonym
- NSC 1223 Synonym
- Glucose diacetonide Synonym
- D-Glucose diacetonide Synonym
- 1,2:5,6-Di-O-isopropylidene-D-glucofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.29 g/mol | CAS Common Chemistry |
| 260.286 g/mol | RDKit | |
| Canonical SMILES | OC1C(OC2OC(OC21)(C)C)C3OC(OC3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEJGAYKWRDILTF-JDDHQFAOSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Diacetone-D-glucose | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.38000000000001 Ų | RDKit |
| 66.38 Ų | RDKit | |
| LogP | 0.37520000000000003 | RDKit |
| 0.3752 | RDKit | |
| Molar Refractivity | 59.608800000000045 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.12598836 g/mol | RDKit |
| Boiling Point | 156-160 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 260.29 g/mol. Edit any field — others recompute live.
Related
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