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Methyl 4-Oxocyclohexanecarboxylate
CAS: 6297-22-9 | C8H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6297-22-9
Molecular Formula:
C8H12O3
Molecular Mass:
156.18 g/mol
Names and Synonyms:
Methyl 4-Oxocyclohexanecarboxylate
Cyclohexanecarboxylic acid, 4-oxo-, methyl ester
Methyl 4-oxocyclohexanecarboxylate
4-(Methoxycarbonyl)cyclohexanone
Methyl cyclohexanone-4-carboxylate
Methyl 4-ketocyclohexanecarboxylate
NSC 17321
Methyl 4-oxocyclohexane-1-carboxylate
Identifiers:
SMILES:
COC(=O)C1CCC(=O)CC1
InChI:
InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
96-97 °C @ Press: 8.0 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 | 96-97 °C @ Press: 8.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1CCC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLYKGTCYDJZLFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-oxocyclohexanecarboxylate | 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 |
