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Molecule
(4S,5S)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dimethanol
CAS: 50622-09-8 · C7H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50622-09-8
- Molecular Formula
- C7H14O4
- Molecular Mass
- 162.18 g/mol
Identifiers
CAS Registry Number
50622-09-8
SMILES
CC1(C)O[C@@H](CO)[C@H](CO)O1
InChI Key
INVRLGIKFANLFP-WDSKDSINSA-N
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-/m0/s1
Names and Synonyms
- (4S,5S)-2,2-Dimethyl-1,3-Dioxolane-4,5-Dimethanol Synonym
- 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4S,5S)- Synonym
- 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4S-trans)- Synonym
- (4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol Synonym
- 2,3-O-Isopropylidene-L-threitol Synonym
- (+)-2,3-O-Isopropylidene-L-threitol Synonym
- (4S,5S)-4,5-Bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane Synonym
- [(4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]dimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.18 g/mol | CAS Common Chemistry |
| 162.18499999999997 g/mol | RDKit | |
| 162.185 g/mol | RDKit | |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INVRLGIKFANLFP-WDSKDSINSA-N | CAS Common Chemistry |
| Melting Point | 48-51 °C | CAS Common Chemistry |
| Name | (4S,5S)-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 |
| -0.5089 | RDKit | |
| Molar Refractivity | 37.9966 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.089208928 g/mol | RDKit |
| Boiling Point | 91-93 °C @ 0.01-0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 162.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O4.
