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2-Butene-1,4-Diol
CAS: 110-64-5 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-64-5
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
110-64-5
SMILES
OCC=CCO
InChI Key
ORTVZLZNOYNASJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2
Names and Synonyms
- 2-Butene-1,4-Diol Synonym
- 2-Butene-1,4-diol Synonym
- 1,4-Dihydroxy-2-butene Synonym
- NSC 1260 Synonym
- NSC 976 Synonym
- 1,4-Dihydroxybutene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.10600000000001 g/mol | RDKit | |
| 88.106 g/mol | RDKit | |
| Canonical SMILES | OCC=CCO | CAS Common Chemistry |
| Density | 1.067-1.074 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ORTVZLZNOYNASJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 2-Butene-1,4-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 | -0.47280000000000005 | RDKit |
| -0.4728 | RDKit | |
| Molar Refractivity | 23.31159999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
| Boiling Point | 141-149 °C @ 20 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
Related
Related molecules
Other compounds with formula C4H8O2.
