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Molecule
Trans-2-Butene-1,4-Diol
CAS: 821-11-4 · C4H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 821-11-4
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
821-11-4
SMILES
OC/C=C/CO
InChI Key
ORTVZLZNOYNASJ-OWOJBTEDSA-N
InChI
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+
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
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 | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0687 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=ORTVZLZNOYNASJ-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | trans-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 88.11 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
