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Molecule
Diglycidyl Hexahydrophthalate
CAS: 5493-45-8 · C14H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5493-45-8
- Molecular Formula
- C14H20O6
- Molecular Mass
- 284.31 g/mol
Identifiers
CAS Registry Number
5493-45-8
SMILES
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
InChI Key
XFUOBHWPTSIEOV-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
Names and Synonyms
- Diglycidyl Hexahydrophthalate Common Name
- 1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-oxiranylmethyl) ester Synonym
- 1,2-Cyclohexanedicarboxylic acid, bis(2,3-epoxypropyl) ester Synonym
- 1,2-Cyclohexanedicarboxylic acid, bis(oxiranylmethyl) ester Synonym
- 1-Propanol, 2,3-epoxy-, 1,2-cyclohexanedicarboxylate (2:1) Synonym
- Diglycidyl hexahydrophthalate Synonym
- Hexahydrophthalic acid diglycidyl ester Synonym
- Diglycidyl 1,2-cyclohexanedicarboxylate Synonym
- Bis(2,3-epoxypropyl) 1,2-cyclohexanedicarboxylate Synonym
- Cyclohexane-1,2-dicarboxylic acid diglycidyl ester Synonym
- Zhongsi E 58 Synonym
- E 58 Synonym
- Hexahydrophthalic anhydride diglycidyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.31 g/mol | CAS Common Chemistry |
| 284.308 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC1)C2CCCCC2C(=O)OCC3OC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XFUOBHWPTSIEOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diglycidyl hexahydrophthalate | 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 | 0.6768000000000001 | RDKit |
| 0.6768 | RDKit | |
| Molar Refractivity | 66.84600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 284.12598836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 284.31 g/mol. Edit any field — others recompute live.
