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1,2-O-Isopropylidene-Α-D-Xylofuranose
CAS: 20031-21-4 | C8H14O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
20031-21-4
Molecular Formula:
C8H14O5
Molecular Mass:
190.19 g/mol
Names and Synonyms:
1,2-O-Isopropylidene-Α-D-Xylofuranose
α-D-Xylofuranose, 1,2-O-(1-methylethylidene)-
Xylofuranose, 1,2-O-isopropylidene-, α-D-
Xylofuranose, 1,2-O-isopropylidene-
Furo[2,3-d]-1,3-dioxole, α-D-xylofuranose deriv.
1,2-O-(1-Methylethylidene)-α-D-xylofuranose
1,2-O-Isopropylidene-α-D-xylofuranose
1,2-O-Isopropylidene-D-xylofuranose
1,2-Di-O-isopropylidene-α-D-xylofuranose
Identifiers:
SMILES:
CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1
InChI:
InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
Key Properties
Boiling Point
150-151 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
40-41 °C
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 | 190.19 g/mol | CAS Common Chemistry |
| 190.19500000000002 g/mol | RDKit | |
| 190.084123548 g/mol | RDKit | |
| Boiling Point | 150-151 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OC2OC(OC2C1O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAUQZVBVVJJRKM-XZBKPIIZSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | 1,2-O-Isopropylidene-α-D-xylofuranose | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.15 Ų | RDKit |
| LogP | -0.784 | RDKit |
| Molar Refractivity | 41.79060000000001 | RDKit |
