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Molecule
1,4-Pentadiene
CAS: 591-93-5 · C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-93-5
- Molecular Formula
- C5H8
- Molecular Mass
- 68.12 g/mol
Identifiers
CAS Registry Number
591-93-5
SMILES
C=CCC=C
InChI Key
QYZLKGVUSQXAMU-UHFFFAOYSA-N
InChI
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
Names and Synonyms
- 1,4-Pentadiene Synonym
- 1,4-Pentadiene Synonym
- NSC 73902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| Density | 0.66 g/cm³ | CAS Common Chemistry |
| 0.6594 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 26 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -148.8 °C | CAS Common Chemistry |
| Name | 1,4-Pentadiene | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7485 | RDKit |
| Molar Refractivity | 25.01099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 68.062600256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 68.12 g/mol; density = 0.660 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8.
