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Solketal
CAS: 100-79-8 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-79-8
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
Solketal
(2,2-Dimethyl-[1,3]-dioxolan-4-yl)methanol
Acetone glyceryl acetal
NSC 59720
Racemic solketal
(RS)-Solketal
Acetone monoglycerol ketal
Glycerin isopropylidene ether
1,2-Isopropylideneglycerin
2,2-Dimethyl-4-hydroxymethyldioxolane
α,β-Isopropylideneglycerol
GIE
2-Dimethyl-4-oxymethyl-1,3-dioxolane
2,2-Dimethyl-5-hydroxymethyl-1,3-dioxolane
2,2-Dimethyl-1,3-dioxolane-4-methanol
DL-1,2-Isopropylidene glycerol
DL-1,2-Isopropylideneglycerol
2,2-Dimethyldioxolane-4-methanol
Isopropylideneglycerin
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolan
Glycerin acetone ketal
1,2-O,O-Isopropylideneglycerin
2,2-Dimethyl-1,3-dioxolan-4-methanol
1,2-O-Isopropylideneglycerol
2,3-O-Isopropylideneglycerol
2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolane
Solketal
Isopropylidene glycerol
Augeo MC
Solketol
Augeo 191
4-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxolane
(±)-Glycerol 1,2-acetonide
DL-Isopropylideneglycerol
Acetone glycerin ketal
2,2-Dimethyl-1,3-dioxolane-5-methanol
Glycerol α,β-isopropylidene ether
2,2-Dimethyl-1,3-dioxolan-4-ylmethanol
2,3-Isopropylideneglycerol
Glycerol acetonide
Glycerol dimethylketal
1,3-Dioxolane-4-methanol, 2,2-dimethyl-
Augeo Clean Multi
Augeo SL 191
1,2-O-Isopropylidene-rac-glycerol
(±)-1,2-O-Isopropylideneglycerol
(4RS)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(±)-2,2-Dimethyl-1,3-dioxolane-4-methanol
1,2-Isopropylideneglycerol
2,3-(Isopropylidenedioxy)propanol
Glycerolacetone
Identifiers:
SMILES:
CC1(C)OCC(CO)O1
InChI:
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Solketal None | Legacy Database |
| cas-boiling-point | 188 °C None | Legacy Database |
| cas-canonical-smile | OCC1OC(OC1)(C)C None | Legacy Database |
| cas-density | 1.06 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RNVYQYLELCKWAN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -26.4 °C None | Legacy Database |
| cas-name | Solketal None | Legacy Database |
| wikipedia-name | Solketal None | Legacy Database |
| LogP | 0.13020000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.98979999999998 | RDKit |
