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Molecule
4-Methylcyclohexanecarboxylic Acid
CAS: 4331-54-8 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4331-54-8
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
4331-54-8
SMILES
CC1CCC(C(=O)O)CC1
InChI Key
QTDXSEZXAPHVBI-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
Names and Synonyms
- 4-Methylcyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 4-methyl- Synonym
- 4-Methylcyclohexanecarboxylic acid Synonym
- p-Methylcyclohexanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999995 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0140 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1CCC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QTDXSEZXAPHVBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 4-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 | 1.8973 | RDKit |
| Molar Refractivity | 38.757799999999996 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 | 134-136 °C @ 15 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 = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
