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Molecule
Trans-4-Pentylcyclohexanecarboxylic Acid
CAS: 38289-29-1 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38289-29-1
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
38289-29-1
SMILES
CCCCC[C@H]1CC[C@H](C(=O)O)CC1
InChI Key
RVLAXPQGTRTHEV-XYPYZODXNA-N
InChI
InChI=1/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-
Names and Synonyms
- Trans-4-Pentylcyclohexanecarboxylic Acid Synonym
- Cyclohexanecarboxylic acid, 4-pentyl-, trans- Synonym
- trans-4-Pentylcyclohexanecarboxylic acid Synonym
- trans-4-Pentylcyclohexane-1-carboxylic acid Synonym
- trans-4-n-Pentylcyclohexanecarboxylic acid Synonym
- ZLI 1153 Synonym
- trans-4-Amylcyclohexanecarboxylic acid Synonym
- 4-trans-Pentyl-1-cyclohexanecarboxylic acid Synonym
- trans-4-Pentylcyclohexylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CCCCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11- | CAS Common Chemistry |
| InChI Key | InChIKey=RVLAXPQGTRTHEV-XYPYZODXNA-N | CAS Common Chemistry |
| Name | trans-4-Pentylcyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.4577000000000018 | RDKit |
| 3.4577 | RDKit | |
| 3.8 | chempirical lib | |
| Molar Refractivity | 57.22580000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 198.161979944 g/mol | RDKit |
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 = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
