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4-Methylcyclohexanecarboxylic Acid
CAS: 4331-54-8 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4331-54-8
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999995 g/mol
Names and Synonyms:
4-Methylcyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-methyl-
4-Methylcyclohexanecarboxylic acid
p-Methylcyclohexanecarboxylic acid
Identifiers:
SMILES:
CC1CCC(C(=O)O)CC1
InChI:
InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.20 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 134-136 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CCC(C)CC1 None | Legacy Database |
| cas-density | 1.0140 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=QTDXSEZXAPHVBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 110 °C None | Legacy Database |
| cas-name | 4-Methylcyclohexanecarboxylic acid None | Legacy Database |
| LogP | 1.8973 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.757799999999996 | RDKit |
