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(4R,5R)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dimethanol
CAS: 73346-74-4 | C7H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73346-74-4
Molecular Formula:
C7H14O4
Molecular Mass:
162.18 g/mol
Names and Synonyms:
(4R,5R)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dimethanol
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4R,5R)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4R-trans)-
(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol
2,3-O-Isopropylidene-D-threitol
(-)-2,3-O-Isopropylidene-D-threitol
[(4R,5R)-5-Hydroxymethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
Identifiers:
SMILES:
CC1(C)O[C@H](CO)[C@@H](CO)O1
InChI:
InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1
Key Properties
Boiling Point
91-93 °C @ Press: 0.01-0.02 Torr
CAS Common Chemistry
Melting Point
48-51 °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 | 162.18 g/mol | CAS Common Chemistry |
| 162.18499999999997 g/mol | RDKit | |
| 162.089208928 g/mol | RDKit | |
| Boiling Point | 91-93 °C @ Press: 0.01-0.02 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC1CO)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INVRLGIKFANLFP-PHDIDXHHSA-N | CAS Common Chemistry |
| Melting Point | 48-51 °C | CAS Common Chemistry |
| Name | (4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | -0.5089000000000001 | RDKit |
| Molar Refractivity | 37.9966 | RDKit |
