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Molecule
Diacetone L-Sorbose
CAS: 17682-70-1 · C12H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17682-70-1
- Molecular Formula
- C12H20O6
- Molecular Mass
- 260.29 g/mol
Identifiers
CAS Registry Number
17682-70-1
SMILES
CC1(C)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@H]3[C@@H]2O1
InChI Key
GQXSDDHYUVYJCQ-NHRVJRKFSA-N
InChI
InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8+,9-,12-/m0/s1
Names and Synonyms
- Diacetone L-Sorbose Synonym
- Sorbose diacetonide Synonym
- α-L-Sorbofuranose, 2,3:4,6-bis-O-(1-methylethylidene)- Synonym
- Sorbofuranose, 2,3:4,6-di-O-isopropylidene-, α-L- Synonym
- 7H-1,3-Dioxolo[4,5]furo[3,2-d][1,3]dioxin, α-L-sorbofuranose deriv. Synonym
- 2,3:4,6-Bis-O-(1-methylethylidene)-α-L-sorbofuranose Synonym
- 2,3:4,6-Di-O-isopropylidene-α-L-sorbofuranose Synonym
- 2,3:4,6-Di-O-isopropylidene-L-sorbose Synonym
- Diacetone sorbose Synonym
- Di-O-Isopropylidene-L-sorbose Synonym
- Diacetone L-sorbose Synonym
- NSC 23815 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 | OCC12OC3COC(OC3C2OC(O1)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8+,9-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQXSDDHYUVYJCQ-NHRVJRKFSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Diacetone L-sorbose | 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 | 0.3767999999999996 | RDKit |
| 0.3768 | RDKit | |
| Molar Refractivity | 59.63080000000005 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 | 130-135 °C @ 0.1-0.3 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 = 260.29 g/mol. Edit any field — others recompute live.
Related
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