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Molecule
Methyl Cyclohexanecarboxylate
CAS: 4630-82-4 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4630-82-4
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
4630-82-4
SMILES
COC(=O)C1CCCCC1
InChI Key
ZQWPRMPSCMSAJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
Names and Synonyms
- Methyl Cyclohexanecarboxylate Common Name
- Cyclohexanecarboxylic acid, methyl ester Synonym
- Methyl cyclohexanecarboxylate Synonym
- Hexahydrobenzoic acid methyl ester Synonym
- Methyl cyclohexylcarboxylate Synonym
- Methyl hexahydrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9785 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQWPRMPSCMSAJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl cyclohexanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7397 | RDKit |
| Molar Refractivity | 38.591 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
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 = 142.20 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
