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Molecule
1,4-Hexadiene
CAS: 592-45-0 · C6H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 592-45-0
- Molecular Formula
- C6H10
- Molecular Mass
- 82.15 g/mol
Identifiers
CAS Registry Number
592-45-0
SMILES
C=CCC=CC
InChI Key
PRBHEGAFLDMLAL-UHFFFAOYSA-N
InChI
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3
Names and Synonyms
- 1,4-Hexadiene Synonym
- 1,4-Hexadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.15 g/mol | CAS Common Chemistry |
| 82.14599999999999 g/mol | RDKit | |
| 82.146 g/mol | RDKit | |
| Density | 0.70 g/cm³ | CAS Common Chemistry |
| 0.7000 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=CCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRBHEGAFLDMLAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 1,4-Hexadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.1386000000000003 | RDKit |
| 2.1386 | RDKit | |
| Molar Refractivity | 29.627999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 82.07825032 g/mol | RDKit |
| Boiling Point | 65 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 82.15 g/mol; density = 0.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10.
