Back to Search
Diallyl Isophthalate
CAS: 1087-21-4 | C14H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1087-21-4
Molecular Formula:
C14H14O4
Molecular Mass:
246.26 g/mol
Names and Synonyms:
Diallyl Isophthalate
1,3-Benzenedicarboxylic acid, 1,3-di-2-propen-1-yl ester
Isophthalic acid, diallyl ester
1,3-Benzenedicarboxylic acid, di-2-propenyl ester
Diallyl isophthalate
Di-2-Propenyl isophthalate
DAP 100 Monomer
DAP Monomer 100
NSC 6098
Daiso DAP 100 monomer
Identifiers:
SMILES:
C=CCOC(=O)c1cccc(C(=O)OCC=C)c1
InChI:
InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2
Key Properties
Boiling Point
120-135 °C @ Press: 1-4 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 | 120-135 °C @ Press: 1-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C1=CC=CC(=C1)C(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OOORLLSLMPBSPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diallyl isophthalate | 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 |
