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Molecule
1,2-Diethyl 1,2-Cyclohexanedicarboxylate
CAS: 10138-59-7 · C12H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10138-59-7
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
10138-59-7
SMILES
CCOC(=O)C1CCCCC1C(=O)OCC
InChI Key
ZTUZDYWYNQDJKR-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3
Names and Synonyms
- 1,2-Diethyl 1,2-Cyclohexanedicarboxylate Synonym
- Diethyl hexahydrophthalate Synonym
- 1,2-Cyclohexanedicarboxylic acid, 1,2-diethyl ester Synonym
- 1,2-Cyclohexanedicarboxylic acid, diethyl ester Synonym
- 1,2-Diethyl 1,2-cyclohexanedicarboxylate Synonym
- Diethyl cyclohexane-1,2-dicarboxylate Synonym
- NSC 408342 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999995 g/mol | RDKit | |
| 228.288 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0564 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C1CCCCC1C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTUZDYWYNQDJKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Diethyl 1,2-cyclohexanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.919 | RDKit |
| Molar Refractivity | 58.71400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
| Boiling Point | 134-136 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 228.29 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
