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1,2,4-Butanetriol
CAS: 3068-00-6 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3068-00-6
Molecular Formula:
C4H10O3
Molecular Mass:
106.12 g/mol
Names and Synonyms:
1,2,4-Butanetriol
1,2,4-Butanetriol
Triol 124
1,3,4-Butanetriol
1,2,4-Trihydroxybutane
2-Deoxyerythritol
(±)-1,2,4-Butanetriol
NSC 60197
Butan-1,2,4-triol
Identifiers:
SMILES:
OCCC(O)CO
InChI:
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
Key Properties
Boiling Point
167-168 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.18 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| 106.06299418 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1772 g/cm3 @ Temp: 19.64 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4-Butanetriol | CAS Common Chemistry |
| Boiling Point | 167-168 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARXKVVRQIIOZGF-UHFFFAOYSA-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 |
| Molar Refractivity | 24.795399999999994 | RDKit |
