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1,1′-[1,4-Cyclohexanediylbis(Methylene)] Bis(2-Ethylhexanoate)
CAS: 53148-32-6 | C24H44O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53148-32-6
Molecular Formula:
C24H44O4
Molecular Mass:
396.61 g/mol
Names and Synonyms:
1,1′-[1,4-Cyclohexanediylbis(Methylene)] Bis(2-Ethylhexanoate)
Hexanoic acid, 2-ethyl-, 1,1′-[1,4-cyclohexanediylbis(methylene)] ester
Hexanoic acid, 2-ethyl-, 1,4-cyclohexanediylbis(methylene) ester
1,1′-[1,4-Cyclohexanediylbis(methylene)] bis(2-ethylhexanoate)
1,4-Cyclohexanedimethanol bis(2-ethylhexanoate)
1,4-Cyclohexylenedimethylene bis(2-ethylhexanoate)
Identifiers:
SMILES:
CCCCC(CC)C(=O)OCC1CCC(COC(=O)C(CC)CCCC)CC1
InChI:
InChI=1S/C24H44O4/c1-5-9-11-21(7-3)23(25)27-17-19-13-15-20(16-14-19)18-28-24(26)22(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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(OCC1CCC(COC(=O)C(CC)CCCC)CC1)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H44O4/c1-5-9-11-21(7-3)23(25)27-17-19-13-15-20(16-14-19)18-28-24(26)22(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZCWEBVKSPNNNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[1,4-Cyclohexanediylbis(methylene)] bis(2-ethylhexanoate) | 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 | 52.6 Ų | RDKit |
| LogP | 6.312000000000007 | RDKit |
| Molar Refractivity | 113.9780000000001 | RDKit |
