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Molecule
1,4-Dimethyl Trans-1,4-Cyclohexanedicarboxylate
CAS: 3399-22-2 · C10H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3399-22-2
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
3399-22-2
SMILES
COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1
InChI Key
LNGAGQAGYITKCW-ZKCHVHJHNA-N
InChI
InChI=1/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-
Names and Synonyms
- 1,4-Dimethyl Trans-1,4-Cyclohexanedicarboxylate Synonym
- 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester, trans- Synonym
- 1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans- Synonym
- 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate Synonym
- Dimethyl trans-1,4-cyclohexanedicarboxylate Synonym
- Dimethyl trans-cyclohexane-1,4-dicarboxylate Synonym
- trans-Cyclohexane-1,4-dicarboxylic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999995 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CCC(C(=O)OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8- | CAS Common Chemistry |
| InChI Key | InChIKey=LNGAGQAGYITKCW-ZKCHVHJHNA-N | CAS Common Chemistry |
| Melting Point | 69.1-69.4 °C | CAS Common Chemistry |
| Name | 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.1387999999999998 | RDKit |
| 1.1388 | RDKit | |
| Molar Refractivity | 49.48000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 200.104858992 g/mol | RDKit |
| Boiling Point | 122.5-126.5 °C @ 6-7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Diethyl 1,1-Cyclobutanedicarboxylate
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2-Propenoic acid, 4-(2-oxiranylmethoxy)butyl ester
CAS 119692-59-0
