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Molecule
1,3-Diisopropenylbenzene
CAS: 3748-13-8 · C12H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3748-13-8
- Molecular Formula
- C12H14
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
3748-13-8
SMILES
C=C(C)c1cccc(C(=C)C)c1
InChI Key
IBVPVTPPYGGAEL-UHFFFAOYSA-N
InChI
InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3
Names and Synonyms
- 1,3-Diisopropenylbenzene Systematic Name
- Benzene, 1,3-bis(1-methylethenyl)- Synonym
- Benzene, m-diisopropenyl- Synonym
- 1,3-Bis(1-methylethenyl)benzene Synonym
- m-Diisopropenylbenzene Synonym
- 1,3-Diisopropenylbenzene Synonym
- m-Bis(1-methylvinyl)benzene Synonym
- 1,3-Bis(1-methylvinyl)benzene Synonym
- 1,3-Bis(prop-1-en-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24399999999994 g/mol | RDKit | |
| 158.244 g/mol | RDKit | |
| Canonical SMILES | C=C(C1=CC=CC(=C1)C(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBVPVTPPYGGAEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diisopropenylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.7528000000000032 | RDKit |
| 3.7528 | RDKit | |
| Molar Refractivity | 55.85800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 158.109550448 g/mol | RDKit |
| Boiling Point | 102 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14.
