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Molecule
Dimethyl 1,4-Cyclohexanedicarboxylate
CAS: 94-60-0 · C10H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-60-0
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
94-60-0
SMILES
COC(=O)C1CCC(C(=O)OC)CC1
InChI Key
LNGAGQAGYITKCW-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
Names and Synonyms
- Dimethyl 1,4-Cyclohexanedicarboxylate Synonym
- 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester Synonym
- 1,4-Cyclohexanedicarboxylic acid, dimethyl ester Synonym
- Dimethyl hexahydroterephthalate Synonym
- Dimethyl 1,4-cyclohexanedicarboxylate Synonym
- 1,4-Cyclohexanedicarboxylic dimethyl ester Synonym
- 1,4-Dimethyl cyclohexane-1,4-dicarboxylate 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 | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.102 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)C1CCC(C(=O)OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNGAGQAGYITKCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Dimethyl 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 | 262-263 °C @ 761 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; density = 1.100 g/mL. Edit any field — others recompute live.
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