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Molecule
(2S)-1,4-Dioxane-2-Methanol
CAS: 406913-93-7 · C5H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 406913-93-7
- Molecular Formula
- C5H10O3
- Molecular Mass
- 118.13 g/mol
Identifiers
CAS Registry Number
406913-93-7
SMILES
OC[C@H]1COCCO1
InChI Key
CMEPUAROFJSGJN-YFKPBYRVSA-N
InChI
InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1
Names and Synonyms
- (2S)-1,4-Dioxane-2-Methanol Systematic Name
- 1,4-Dioxane-2-methanol, (2S)- Synonym
- (2S)-1,4-Dioxane-2-methanol Synonym
- ((2S)-1,4-Dioxan-2-yl)methanol Synonym
- (S)-(1,4-Dioxan-2-yl)methanol Synonym
- (2S)-1,4-Dioxan-2-yl-methanol Synonym
- (S)-2-(Hydroxymethyl)-1,4-dioxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.132 g/mol | RDKit | |
| Canonical SMILES | OCC1OCCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMEPUAROFJSGJN-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (2S)-1,4-Dioxane-2-methanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.6059000000000001 | RDKit |
| -0.6059 | RDKit | |
| Molar Refractivity | 27.64479999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 118.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O3.
