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Molecule
Trans-1,3-Pentadiene
CAS: 2004-70-8 · C5H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2004-70-8
- Molecular Formula
- C5H8
- Molecular Mass
- 68.12 g/mol
Identifiers
CAS Registry Number
2004-70-8
SMILES
C=C/C=C/C
InChI Key
PMJHHCWVYXUKFD-SNAWJCMRSA-N
InChI
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
Names and Synonyms
- Trans-1,3-Pentadiene Systematic Name
- 1,3-Pentadiene, (3E)- Synonym
- 1,3-Pentadiene, (E)- Synonym
- Piperylene, trans- Synonym
- (3E)-1,3-Pentadiene Synonym
- trans-1,3-Pentadiene Synonym
- trans-Piperylene Synonym
- trans-1-Methylbutadiene Synonym
- (E)-1,3-Pentadiene Synonym
- trans-1-Methyl-1,3-butadiene Synonym
- 1,3-trans-Pentadiene Synonym
- (E)-Piperylene Synonym
- NSC 73901 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 | 0.67 g/cm³ | CAS Common Chemistry |
| 0.6710 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 42 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=PMJHHCWVYXUKFD-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | -87.5 °C | CAS Common Chemistry |
| Name | trans-1,3-Pentadiene | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 0.670 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8.
