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4-Tert-Butylcyclohexanecarboxylic Acid
CAS: 5451-55-8 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5451-55-8
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
4-Tert-Butylcyclohexanecarboxylic Acid
Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)-
Cyclohexanecarboxylic acid, 4-tert-butyl-
4-(1,1-Dimethylethyl)cyclohexanecarboxylic acid
4-tert-Butylcyclohexanecarboxylic acid
NSC 176105
NSC 176107
NSC 48094
4-tert-Butylcyclohexane-1-carboxylic acid
4-tert-Butylcyclohexanoic acid
Identifiers:
SMILES:
CC(C)(C)C1CCC(C(=O)O)CC1
InChI:
InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QVQKEGYITJBHRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.9235000000000007 | RDKit |
| Molar Refractivity | 52.53880000000003 | RDKit |
