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Molecule
Diallyl Isophthalate
CAS: 1087-21-4 · C14H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1087-21-4
- Molecular Formula
- C14H14O4
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
1087-21-4
SMILES
C=CCOC(=O)c1cccc(C(=O)OCC=C)c1
InChI Key
OOORLLSLMPBSPT-UHFFFAOYSA-N
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
Names and Synonyms
- Diallyl Isophthalate Synonym
- 1,3-Benzenedicarboxylic acid, 1,3-di-2-propen-1-yl ester Synonym
- Isophthalic acid, diallyl ester Synonym
- 1,3-Benzenedicarboxylic acid, di-2-propenyl ester Synonym
- Diallyl isophthalate Synonym
- Di-2-Propenyl isophthalate Synonym
- DAP 100 Monomer Synonym
- DAP Monomer 100 Synonym
- NSC 6098 Synonym
- Daiso DAP 100 monomer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.26199999999994 g/mol | RDKit | |
| 246.262 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.3722000000000003 | RDKit |
| 2.3722 | RDKit | |
| Molar Refractivity | 67.40100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 246.089208928 g/mol | RDKit |
| Boiling Point | 120-135 °C @ 1-4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 246.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O4.
