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1,3-Diisopropenylbenzene
CAS: 3748-13-8 | C12H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3748-13-8
Molecular Formula:
C12H14
Molecular Mass:
158.24 g/mol
Names and Synonyms:
1,3-Diisopropenylbenzene
Benzene, 1,3-bis(1-methylethenyl)-
Benzene, m-diisopropenyl-
1,3-Bis(1-methylethenyl)benzene
m-Diisopropenylbenzene
1,3-Diisopropenylbenzene
m-Bis(1-methylvinyl)benzene
1,3-Bis(1-methylvinyl)benzene
1,3-Bis(prop-1-en-2-yl)benzene
Identifiers:
SMILES:
C=C(C)c1cccc(C(=C)C)c1
InChI:
InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3
Key Properties
Boiling Point
102 °C @ Press: 20 Torr
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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24399999999994 g/mol | RDKit | |
| 158.109550448 g/mol | RDKit | |
| Boiling Point | 102 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.85800000000003 | RDKit |
