Back to Search
Trans-1,3-Pentadiene
CAS: 2004-70-8 | C5H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2004-70-8
Molecular Formula:
C5H8
Molecular Mass:
68.12 g/mol
Names and Synonyms:
Trans-1,3-Pentadiene
1,3-Pentadiene, (3E)-
1,3-Pentadiene, (E)-
Piperylene, trans-
(3E)-1,3-Pentadiene
trans-1,3-Pentadiene
trans-Piperylene
trans-1-Methylbutadiene
(E)-1,3-Pentadiene
trans-1-Methyl-1,3-butadiene
1,3-trans-Pentadiene
(E)-Piperylene
NSC 73901
Identifiers:
SMILES:
C=C/C=C/C
InChI:
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
Key Properties
Boiling Point
42 °C
CAS Common Chemistry
Melting Point
-87.5 °C
CAS Common Chemistry
Density
0.67 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.12 g/mol | CAS Common Chemistry |
| 68.119 g/mol | RDKit | |
| 68.062600256 g/mol | RDKit | |
| Density | 0.67 g/cm³ | CAS Common Chemistry |
| 0.6710 g/cm3 @ Temp: 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 | RDKit |
