Back to Search
Molecule
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
Identifiers
CAS Registry Number
41302-34-5
SMILES
COC(=O)C1CCCCC1=O
InChI Key
JEENWEAPRWGXSG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3
Names and Synonyms
- Cyclohexanecarboxylic Acid, 2-Oxo-, Methyl Ester Systematic Name
- Cyclohexanecarboxylic acid, 2-oxo-, methyl ester Synonym
- Methyl 2-cyclohexanonecarboxylate Synonym
- Methyl 2-oxocyclohexanecarboxylate Synonym
- 2-Carbomethoxycyclohexanone Synonym
- 2-(Methoxycarbonyl)cyclohexanone Synonym
- Methyl 2-oxo-1-cyclohexanecarboxylate Synonym
- Methyl 2-oxocyclohexylcarboxylate Synonym
- 2-Oxocyclohexanecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.181 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.9186999999999999 | RDKit |
| 0.9187 | RDKit | |
| Molar Refractivity | 38.981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 156.078644244 g/mol | RDKit |
| Boiling Point | 95-107 °C @ 30 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
Convert
Quick conversion
MW = 156.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O3.
Tetrahydrofurfuryl Acrylate
CAS 2399-48-6
Ethyl 3-Cyclopropyl-3-Oxopropanoate
CAS 24922-02-9
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CAS 41088-52-2
4-(Ethylenedioxy)cyclohexanone
CAS 4746-97-8
Ethyl 2-Oxocyclopentanecarboxylate
CAS 611-10-9
Methyl 4-Oxocyclohexanecarboxylate
CAS 6297-22-9
