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Molecule
Diisooctyl 1,2-Cyclohexanedicarboxylate
CAS: 84-71-9 · C24H44O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-71-9
- Molecular Formula
- C24H44O4
- Molecular Mass
- 396.61 g/mol
Identifiers
CAS Registry Number
84-71-9
SMILES
CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC
InChI Key
DIMOQAGSNHTROK-UHFFFAOYSA-N
InChI
InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3
Names and Synonyms
- Diisooctyl 1,2-Cyclohexanedicarboxylate Synonym
- 1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester Synonym
- 1,2-Cyclohexanedicarboxylic acid, bis(2-ethylhexyl) ester Synonym
- Bis(2-ethylhexyl) cyclohexane-1,2-dicarboxylate Synonym
- Bis(2-ethylhexyl) hexahydrophthalate Synonym
- Di(2-ethylhexyl) hexahydrophthalate Synonym
- Dioctyl 1,2-cyclohexanedicarboxylate Synonym
- Diisooctyl 1,2-cyclohexanedicarboxylate Synonym
- Bis(2-ethylhexyl) cyclohexane-1,2-carboxylate Synonym
- Nan Ya DPEH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.61 g/mol | CAS Common Chemistry |
| 396.61200000000025 g/mol | RDKit | |
| 396.612 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1CCCCC1C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIMOQAGSNHTROK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diisooctyl 1,2-cyclohexanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 6.312000000000007 | RDKit |
| 6.312 | RDKit | |
| Molar Refractivity | 113.9780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 396.323959888 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 = 396.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H44O4.
