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Molecule
4-(Trans-4-Butylcyclohexyl)Benzoic Acid
CAS: 83626-35-1 · C17H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83626-35-1
- Molecular Formula
- C17H24O2
- Molecular Mass
- 260.38 g/mol
Identifiers
CAS Registry Number
83626-35-1
SMILES
CCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1
InChI Key
BFZJIPFMDIHKKI-HDJSIYSDNA-N
InChI
InChI=1/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/t13-,14-
Names and Synonyms
- 4-(Trans-4-Butylcyclohexyl)Benzoic Acid Synonym
- Benzoic acid, 4-(trans-4-butylcyclohexyl)- Synonym
- Benzoic acid, 4-(4-butylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Butylcyclohexyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.38 g/mol | CAS Common Chemistry |
| 260.377 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C2CCC(CCCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)/t13-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=BFZJIPFMDIHKKI-HDJSIYSDNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Butylcyclohexyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.848800000000004 | RDKit |
| 4.8488 | RDKit | |
| 4.43 | chempirical lib | |
| Molar Refractivity | 77.62530000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 260.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 260.38 g/mol. Edit any field — others recompute live.
