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Molecule
Acetic Acid, Samarium(3+) Salt, Hydrate (3:1:?)
CAS: 100587-91-5 · C2H6O3Sm
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100587-91-5
- Molecular Formula
- C2H6O3Sm
- Molecular Mass
- 228.43 g/mol
Identifiers
CAS Registry Number
100587-91-5
SMILES
CC(=O)O.O.[Sm]
InChI Key
NIIXPCRAYFYVGV-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.H2O.Sm/c1-2(3)4;;/h1H3,(H,3,4);1H2;
Names and Synonyms
- Acetic Acid, Samarium(3+) Salt, Hydrate (3:1:?) Systematic Name
- Acetic acid, samarium(3+) salt, hydrate (3:1:?) Synonym
- Acetic acid, samarium(3+) salt, hydrate Synonym
- Samarium acetate hydrate Synonym
- Samarium triacetate hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.43 g/mol | CAS Common Chemistry |
| 228.42700000000002 g/mol | RDKit | |
| 229.951426452 g/mol | RDKit | |
| 231.451 g/mol | chempirical lib | |
| Density | 1.94 g/cm³ | CAS Common Chemistry |
| 1.94 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Sm].O=C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.H2O.Sm/c1-2(3)4;;/h1H3,(H,3,4);1H2; | CAS Common Chemistry |
| InChI Key | InChIKey=NIIXPCRAYFYVGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, samarium(3+) salt, hydrate (3:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.8 Ų | RDKit |
| LogP | -0.7338 | RDKit |
| Molar Refractivity | 16.9236 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 228.427 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 228.43 g/mol; density = 1.940 g/mL. Edit any field — others recompute live.
