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Cyclohexanecarboxylic Acid, 2-Oxo-, Methyl Ester
CAS: 41302-34-5 | C8H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41302-34-5
Molecular Formula:
C8H12O3
Molecular Mass:
156.18 g/mol
Names and Synonyms:
Cyclohexanecarboxylic Acid, 2-Oxo-, Methyl Ester
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
Methyl 2-cyclohexanonecarboxylate
Methyl 2-oxocyclohexanecarboxylate
2-Carbomethoxycyclohexanone
2-(Methoxycarbonyl)cyclohexanone
Methyl 2-oxo-1-cyclohexanecarboxylate
Methyl 2-oxocyclohexylcarboxylate
2-Oxocyclohexanecarboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1CCCCC1=O
InChI:
InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3
Key Properties
Boiling Point
95-107 °C @ Press: 30 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.078644244 g/mol | RDKit | |
| Boiling Point | 95-107 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1C(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEENWEAPRWGXSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexanecarboxylic acid, 2-oxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.9186999999999999 | RDKit |
| Molar Refractivity | 38.981 | RDKit |
