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Trans-2-Butene-1,4-Diol
CAS: 821-11-4 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
821-11-4
Molecular Formula:
C4H8O2
Molecular Weight:
88.10600000000001 g/mol
Names and Synonyms:
Trans-2-Butene-1,4-Diol
Synonym
2-Butene-1,4-diol, (2E)-
Synonym
2-Butene-1,4-diol, (E)-
Synonym
2-Butene-1,4-diol, trans-
Synonym
(2E)-2-Butene-1,4-diol
Synonym
trans-2-Butene-1,4-diol
Synonym
(E)-2-Butene-1,4-diol
Synonym
Penitricin C
Synonym
(E)-2-Butene-1,4-diol
Synonym
(2E)-But-2-ene-1,4-diol
Synonym
trans-2-Buten-1,4-diol
Synonym
Identifiers:
SMILES:
OC/C=C/CO
InChI:
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
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 | 88.11 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 131 °C None | Legacy Database |
| cas-canonical-smile | OCC=CCO None | Legacy Database |
| cas-density | 1.0687 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ None | Legacy Database |
| cas-inchi-key | InChIKey=ORTVZLZNOYNASJ-OWOJBTEDSA-N None | Legacy Database |
| cas-melting-point | 25 °C None | Legacy Database |
| cas-name | trans-2-Butene-1,4-diol None | Legacy Database |
| LogP | -0.47280000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.10600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.31159999999999 | RDKit |