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(4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxaldehyde
CAS: 22323-80-4 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22323-80-4
Molecular Formula:
C6H10O3
Molecular Weight:
130.143 g/mol
Names and Synonyms:
(4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxaldehyde
(4S)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde
1,3-Dioxolane-4-carboxaldehyde 2,2-dimethyl-, (4S)-
(S)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde
(S)-2,3-(Isopropylidenedioxy)propionaldehyde
(S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
(S)-Glyceraldehyde isopropylidene acetal
(S)-Isopropylideneglyceraldehyde
(S)-2,3-O-Isopropylideneglyceraldehyde
(S)-Glyceraldehyde acetonide
L-Glyceraldehyde acetonide
2,3-O-Isopropylidene-L-glyceraldehyde
(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, (S)-
1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, L-
1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, (4S)-
(4S)-2,2-Dimethyl-1,3-dioxolan-4-carboxaldehyde
Identifiers:
SMILES:
CC1(C)OC[C@@H](C=O)O1
InChI:
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m1/s1
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 | 130.14 g/mol | Legacy Database |
| cas-boiling-point | 42-44 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1OC(OC1)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=YSGPYVWACGYQDJ-RXMQYKEDSA-N None | Legacy Database |
| cas-name | (4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde None | Legacy Database |
| LogP | 0.3368 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 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 | 0 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 | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.967999999999986 | RDKit |
