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(+)-Solketal
CAS: 22323-82-6 | C6H12O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
22323-82-6
Molecular Formula:
C6H12O3
Molecular Mass:
132.16 g/mol
Names and Synonyms:
(+)-Solketal
1,3-Dioxolane-4-methanol, 2,2-dimethyl-, (4S)-
1,3-Dioxolane-4-methanol, 2,2-dimethyl-, L-
1,3-Dioxolane-4-methanol, 2,2-dimethyl-, (S)-
(4S)-2,2-Dimethyl-1,3-dioxolane-4-methanol
L-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
1,2-Isopropylidene-sn-glycerol
(2S)-Glycerol 1,2-acetonide
2,3-O-Isopropylidene-D-glycerol
1,2-O-Isopropylidene-sn-glycerol
(S)-(+)-1,2-Isopropylideneglycerol
(S)-Solketal
(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(+)-Solketal
(+)-α,β-Isopropylideneglycerol
(S)-Isopropylideneglycerol
(4S)-2,2-Dimethyl-1,3-dioxolan-4-ylmethanol
1,2-O-Isopropylidene-(S)-glycerol
(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(S)-1,2-Isopropylideneglycerol
(S)-1,2-O-Isopropylideneglycerol
(+)-1,2-O-Isopropylidene-sn-glycerol
(+)-Glycerol acetonide
(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
(S)-(+)-(2,2-Dimethyl-[1,3]dioxolan-4-yl)methanol
((4S)-2,2-Dimethyl-1,3-dioxolan-4-yl)methanol
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-methanol
[(S)-2,2-Dimethyl-[1,3]dioxolan-4-yl]methanol
(S)-2,2-Dimethyl-1,3-dioxolan-4-methanol
Identifiers:
SMILES:
CC1(C)OC[C@H](CO)O1
InChI:
InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1
Key Properties
Boiling Point
77-78 °C @ Press: 9.98 Torr
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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 9.98 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNVYQYLELCKWAN-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (+)-Solketal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.13020000000000004 | RDKit |
| Molar Refractivity | 31.98979999999998 | RDKit |
