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(2S)-1,4-Dioxane-2-Methanol
CAS: 406913-93-7 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
406913-93-7
Molecular Formula:
C5H10O3
Molecular Weight:
118.132 g/mol
Names and Synonyms:
(2S)-1,4-Dioxane-2-Methanol
(S)-2-(Hydroxymethyl)-1,4-dioxane
(2S)-1,4-Dioxan-2-yl-methanol
(S)-(1,4-Dioxan-2-yl)methanol
((2S)-1,4-Dioxan-2-yl)methanol
(2S)-1,4-Dioxane-2-methanol
1,4-Dioxane-2-methanol, (2S)-
Identifiers:
SMILES:
OC[C@H]1COCCO1
InChI:
InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 38.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6059000000000001 | RDKit |
| molecular_mass | 118.13 g/mol | Legacy Database |
| cas-canonical-smile | OCC1OCCOC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c6-3-5-4-7-1-2-8-5/h5-6H,1-4H2/t5-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=CMEPUAROFJSGJN-YFKPBYRVSA-N None | Legacy Database |
| cas-name | (2S)-1,4-Dioxane-2-methanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.64479999999999 | RDKit |
