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Molecule
Diglycidyl Tetrahydrophthalate
CAS: 21544-03-6 · C14H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21544-03-6
- Molecular Formula
- C14H18O6
- Molecular Mass
- 282.29 g/mol
Identifiers
CAS Registry Number
21544-03-6
SMILES
O=C(OCC1CO1)C1CC=CCC1C(=O)OCC1CO1
InChI Key
KTPIWUHKYIJBCR-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-2,9-12H,3-8H2
Names and Synonyms
- Diglycidyl Tetrahydrophthalate Synonym
- 4-Cyclohexene-1,2-dicarboxylic acid, 1,2-bis(2-oxiranylmethyl) ester Synonym
- 4-Cyclohexene-1,2-dicarboxylic acid, bis(2,3-epoxypropyl) ester Synonym
- 4-Cyclohexene-1,2-dicarboxylic acid, bis(oxiranylmethyl) ester Synonym
- 1-Propanol, 2,3-epoxy-, 4-cyclohexene-1,2-dicarboxylate (2:1) Synonym
- Δ4-Tetrahydrophthalic acid diglycidyl ester Synonym
- Diglycidyl Δ4-tetrahydrophthalate Synonym
- Diglycidyl tetrahydrophthalate Synonym
- Tetrahydrophthalic acid diglycidyl ester Synonym
- Diglycidyl 4-cyclohexene-1,2-dicarboxylate Synonym
- Diglycidyl 1,2,3,6-tetrahydrophthalate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.29200000000003 g/mol | RDKit | |
| 282.292 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1545 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC1OC1)C2CC=CCC2C(=O)OCC3OC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-2,9-12H,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KTPIWUHKYIJBCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diglycidyl tetrahydrophthalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.66 Ų | RDKit |
| 71.06 Ų | chempirical lib | |
| LogP | 0.4528000000000001 | RDKit |
| 0.4528 | RDKit | |
| Molar Refractivity | 66.75200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 282.110338296 g/mol | RDKit |
| Boiling Point | 200-202 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 282.29 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O6.
