Back to Search
Molecule
1-Cyclohexene-1-Carboxylic Acid, Methyl Ester
CAS: 18448-47-0 · C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18448-47-0
- Molecular Formula
- C8H12O2
- Molecular Mass
- 140.18 g/mol
Identifiers
CAS Registry Number
18448-47-0
SMILES
COC(=O)C1=CCCCC1
InChI Key
KXPWRCPEMHIZGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
Names and Synonyms
- 1-Cyclohexene-1-Carboxylic Acid, Methyl Ester Systematic Name
- 1-Cyclohexene-1-carboxylic acid, methyl ester Synonym
- Methyl 1-cyclohexene-1-carboxylate Synonym
- 1-(Methoxycarbonyl)-1-cyclohexene Synonym
- 1-(Carbomethoxy)cyclohexene Synonym
- Methyl 1-cyclohexenecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXPWRCPEMHIZGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-carboxylic acid, methyl ester | 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 | 1.6598 | RDKit |
| Molar Refractivity | 38.56700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 140.083729624 g/mol | RDKit |
| Boiling Point | 105 °C @ 40 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 = 140.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O2.
