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3-Butene-1,2-Diol
CAS: 497-06-3 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
497-06-3
Molecular Formula:
C4H8O2
Molecular Mass:
88.11 g/mol
Names and Synonyms:
3-Butene-1,2-Diol
3-Butene-1,2-diol
Erythrol
3,4-Dihydroxy-1-butene
1,2-Dihydroxy-3-butene
1-Butene-3,4-diol
But-3-en-1,2-diol
1-Buten-3,4-diol
Identifiers:
SMILES:
C=CC(O)CO
InChI:
InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
Key Properties
Boiling Point
196.5 °C
CAS Common Chemistry
Density
1.05 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.04703 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 196.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITMIAZBRRZANGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butene-1,2-diol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.47440000000000004 | RDKit |
| Molar Refractivity | 23.289599999999993 | RDKit |
