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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
Names and Synonyms:
Diisooctyl 1,2-Cyclohexanedicarboxylate
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
1,2-Cyclohexanedicarboxylic acid, bis(2-ethylhexyl) ester
Bis(2-ethylhexyl) cyclohexane-1,2-dicarboxylate
Bis(2-ethylhexyl) hexahydrophthalate
Di(2-ethylhexyl) hexahydrophthalate
Dioctyl 1,2-cyclohexanedicarboxylate
Diisooctyl 1,2-cyclohexanedicarboxylate
Bis(2-ethylhexyl) cyclohexane-1,2-carboxylate
Nan Ya DPEH
Identifiers:
SMILES:
CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC
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
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 | 396.61 g/mol | CAS Common Chemistry |
| 396.61200000000025 g/mol | RDKit | |
| 396.323959888 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 |
| LogP | 6.312000000000007 | RDKit |
| Molar Refractivity | 113.9780000000001 | RDKit |
