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Diallyl Terephthalate
CAS: 1026-92-2 | C14H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1026-92-2
Molecular Formula:
C14H14O4
Molecular Mass:
246.26 g/mol
Names and Synonyms:
Diallyl Terephthalate
1,4-Benzenedicarboxylic acid, 1,4-di-2-propen-1-yl ester
Terephthalic acid, diallyl ester
1,4-Benzenedicarboxylic acid, di-2-propenyl ester
Diallyl terephthalate
DAPren Monomer
NSC 5463
Identifiers:
SMILES:
C=CCOC(=O)c1ccc(C(=O)OCC=C)cc1
InChI:
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
Key Properties
Boiling Point
166-184 °C @ Press: 1 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 | 246.26 g/mol | CAS Common Chemistry |
| 246.26199999999994 g/mol | RDKit | |
| 246.089208928 g/mol | RDKit | |
| Boiling Point | 166-184 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C1=CC=C(C=C1)C(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-8H,1-2,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDNFTNPFYCKVTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diallyl terephthalate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.3722000000000003 | RDKit |
| Molar Refractivity | 67.40100000000002 | RDKit |
