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Molecule
(-)-1,2,4-Butanetriol
CAS: 42890-76-6 · C4H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42890-76-6
- Molecular Formula
- C4H10O3
- Molecular Mass
- 106.12 g/mol
Identifiers
CAS Registry Number
42890-76-6
SMILES
OCC[C@H](O)CO
InChI Key
ARXKVVRQIIOZGF-BYPYZUCNSA-N
InChI
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
Names and Synonyms
- (-)-1,2,4-Butanetriol Synonym
- 1,2,4-Butanetriol, (2S)- Synonym
- 1,2,4-Butanetriol, (S)- Synonym
- (2S)-1,2,4-Butanetriol Synonym
- (S)-1,2,4-Butanetriol Synonym
- (2S)-Butane-1,2,4-triol Synonym
- (S)-(-)-Butane-1,2,4-triol Synonym
- (-)-1,2,4-Butanetriol Synonym
- (-)-(S)-1,2,4-Butanetriol Synonym
- (S)-Butan-1,2,4-triol Synonym
- (2S)-Butane-1,2,4-triol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| Canonical SMILES | OCCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARXKVVRQIIOZGF-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (-)-1,2,4-Butanetriol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -1.2780000000000002 | RDKit |
| -1.278 | RDKit | |
| Molar Refractivity | 24.795399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.06299418 g/mol | RDKit |
| Boiling Point | 133 °C @ 0.8 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.
External Resources
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MW = 106.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3.
