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Molecule
1-Methylcyclohexanecarboxylic Acid
CAS: 1123-25-7 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1123-25-7
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
1123-25-7
SMILES
CC1(C(=O)O)CCCCC1
InChI Key
REHQLKUNRPCYEW-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
Names and Synonyms
- 1-Methylcyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 1-methyl- Synonym
- 1-Methylcyclohexanecarboxylic acid Synonym
- 1-Methyl-1-cyclohexanecarboxylic acid Synonym
- 1-Methylcyclohexylcarboxylic acid Synonym
- 1-Methylcyclohexan-1-carboxylic acid 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 | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0220 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1(C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=REHQLKUNRPCYEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 1-Methylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0414 | RDKit |
| 2.24 | chempirical lib | |
| Molar Refractivity | 38.8278 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 |
| Boiling Point | 127-128 °C @ 13 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
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MW = 142.20 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
