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Molecule
(4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxaldehyde
CAS: 22323-80-4 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22323-80-4
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
22323-80-4
SMILES
CC1(C)OC[C@@H](C=O)O1
InChI Key
YSGPYVWACGYQDJ-RXMQYKEDSA-N
InChI
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m1/s1
Names and Synonyms
- (4S)-2,2-Dimethyl-1,3-Dioxolane-4-Carboxaldehyde Systematic Name
- (4S)-2,2-Dimethyl-1,3-dioxolan-4-carboxaldehyde Synonym
- 1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, (4S)- Synonym
- 1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, L- Synonym
- 1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, (S)- Synonym
- (4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde Synonym
- 2,3-O-Isopropylidene-L-glyceraldehyde Synonym
- L-Glyceraldehyde acetonide Synonym
- (S)-Glyceraldehyde acetonide Synonym
- (S)-2,3-O-Isopropylideneglyceraldehyde Synonym
- (S)-Isopropylideneglyceraldehyde Synonym
- (S)-Glyceraldehyde isopropylidene acetal Synonym
- (S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde Synonym
- (S)-2,3-(Isopropylidenedioxy)propionaldehyde Synonym
- (S)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde Synonym
- 1,3-Dioxolane-4-carboxaldehyde 2,2-dimethyl-, (4S)- Synonym
- (4S)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Canonical SMILES | O=CC1OC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSGPYVWACGYQDJ-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | (4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.3368 | RDKit |
| Molar Refractivity | 30.967999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 42-44 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
