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Molecule
1,4-Diphenyl-1,3-Butadiene
CAS: 886-65-7 · C16H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 886-65-7
- Molecular Formula
- C16H14
- Molecular Mass
- 206.29 g/mol
Identifiers
CAS Registry Number
886-65-7
SMILES
C(C=Cc1ccccc1)=Cc1ccccc1
InChI Key
JFLKFZNIIQFQBS-UHFFFAOYSA-N
InChI
InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H
Names and Synonyms
- 1,4-Diphenyl-1,3-Butadiene Systematic Name
- Benzene, 1,1′-(1,3-butadiene-1,4-diyl)bis- Synonym
- 1,3-Butadiene, 1,4-diphenyl- Synonym
- 1,1′-(1,3-Butadiene-1,4-diyl)bis[benzene] Synonym
- Bistyryl Synonym
- 1,4-Diphenylbutadiene Synonym
- 1,4-Diphenyl-1,3-butadiene Synonym
- 1,4-Diphenylerythrene Synonym
- Distyryl Synonym
- DPB Synonym
- α,ω-Diphenylbutadiene Synonym
- DPB (fluor) Synonym
- NSC 122702 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.29 g/mol | CAS Common Chemistry |
| 206.28799999999998 g/mol | RDKit | |
| 206.288 g/mol | RDKit | |
| Boiling Point | 350 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=CC=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=JFLKFZNIIQFQBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152 °C | CAS Common Chemistry |
| Name | 1,4-Diphenyl-1,3-butadiene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.413200000000003 | RDKit |
| 4.4132 | RDKit | |
| Molar Refractivity | 70.95200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 206.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14.
