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Molecule
4-Tert-Butylcyclohexanecarboxylic Acid
CAS: 5451-55-8 · C11H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5451-55-8
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
5451-55-8
SMILES
CC(C)(C)C1CCC(C(=O)O)CC1
InChI Key
QVQKEGYITJBHRQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Tert-Butylcyclohexanecarboxylic Acid Systematic Name
- Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)- Synonym
- Cyclohexanecarboxylic acid, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)cyclohexanecarboxylic acid Synonym
- 4-tert-Butylcyclohexanecarboxylic acid Synonym
- NSC 176105 Synonym
- NSC 176107 Synonym
- NSC 48094 Synonym
- 4-tert-Butylcyclohexane-1-carboxylic acid Synonym
- 4-tert-Butylcyclohexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.279 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 |
| 2.9235 | RDKit | |
| Molar Refractivity | 52.53880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 184.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 184.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
