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(-)-1,2,4-Butanetriol
CAS: 42890-76-6 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42890-76-6
Molecular Formula:
C4H10O3
Molecular Weight:
106.121 g/mol
Names and Synonyms:
(-)-1,2,4-Butanetriol
1,2,4-Butanetriol, (2S)-
1,2,4-Butanetriol, (S)-
(2S)-1,2,4-Butanetriol
(S)-1,2,4-Butanetriol
(2S)-Butane-1,2,4-triol
(S)-(-)-Butane-1,2,4-triol
(-)-1,2,4-Butanetriol
(-)-(S)-1,2,4-Butanetriol
(S)-Butan-1,2,4-triol
(2S)-Butane-1,2,4-triol
Identifiers:
SMILES:
OCC[C@H](O)CO
InChI:
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/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 | 106.12 g/mol | Legacy Database |
| cas-boiling-point | 133 °C @ Press: 0.8 Torr None | Legacy Database |
| cas-canonical-smile | OCCC(O)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=ARXKVVRQIIOZGF-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (-)-1,2,4-Butanetriol None | Legacy Database |
| LogP | -1.2780000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.795399999999994 | RDKit |
