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Molecule
1,1′-[1,4-Cyclohexanediylbis(Methylene)] Bis(2-Ethylhexanoate)
CAS: 53148-32-6 · C24H44O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53148-32-6
- Molecular Formula
- C24H44O4
- Molecular Mass
- 396.61 g/mol
Identifiers
CAS Registry Number
53148-32-6
SMILES
CCCCC(CC)C(=O)OCC1CCC(COC(=O)C(CC)CCCC)CC1
InChI Key
WZCWEBVKSPNNNN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-[1,4-Cyclohexanediylbis(Methylene)] Bis(2-Ethylhexanoate) Synonym
- Hexanoic acid, 2-ethyl-, 1,1′-[1,4-cyclohexanediylbis(methylene)] ester Synonym
- Hexanoic acid, 2-ethyl-, 1,4-cyclohexanediylbis(methylene) ester Synonym
- 1,1′-[1,4-Cyclohexanediylbis(methylene)] bis(2-ethylhexanoate) Synonym
- 1,4-Cyclohexanedimethanol bis(2-ethylhexanoate) Synonym
- 1,4-Cyclohexylenedimethylene bis(2-ethylhexanoate) 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(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 |
| 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.
