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Molecule
Hexanoic Acid, 2-Ethyl-, Cerium(3+) Salt (3:1)
CAS: 56797-01-4 · C8H16CeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56797-01-4
- Molecular Formula
- C8H16CeO2
- Molecular Mass
- 284.33 g/mol
Identifiers
CAS Registry Number
56797-01-4
SMILES
CCCCC(CC)C(=O)O.[Ce]
InChI Key
LBMMCVVPEBMSDD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2.Ce/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
Names and Synonyms
- Hexanoic Acid, 2-Ethyl-, Cerium(3+) Salt (3:1) Synonym
- Hexanoic acid, 2-ethyl-, cerium(3+) salt (3:1) Synonym
- Hexanoic acid, 2-ethyl-, cerium(3+) salt Synonym
- Cerous 2-ethylhexoate Synonym
- Cerium tris(2-ethylhexanoate) Synonym
- Cerium(III) 2-ethylhexanoate Synonym
- Cerium tri(2-ethylhexanoate) Synonym
- Cerium Hex-Cem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.33 g/mol | CAS Common Chemistry |
| 284.33000000000004 g/mol | RDKit | |
| 287.354 g/mol | chempirical lib | |
| Canonical SMILES | [Ce].O=C(O)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2.Ce/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=LBMMCVVPEBMSDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 2-ethyl-, cerium(3+) salt (3:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2874 | RDKit |
| Molar Refractivity | 40.9418 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 284.020468452 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 = 284.33 g/mol. Edit any field — others recompute live.
