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Molecule
Sodium Caprate
CAS: 1002-62-6 · C10H20NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1002-62-6
- Molecular Formula
- C10H20NaO2
- Molecular Mass
- 195.26 g/mol
Identifiers
CAS Registry Number
1002-62-6
SMILES
CCCCCCCCCC(=O)O.[Na]
InChI Key
CTTKODQWVMTOPW-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);
Names and Synonyms
- Sodium Caprate Common Name
- Decanoic acid, sodium salt (1:1) Synonym
- Decanoic acid, sodium salt Synonym
- Sodium caprinate Synonym
- Sodium decanoate Synonym
- Sodium caprate Synonym
- Sodium decanoic acid Synonym
- Capric acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.26 g/mol | CAS Common Chemistry |
| 195.258 g/mol | RDKit | |
| 196.266 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=CTTKODQWVMTOPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 318 °C | CAS Common Chemistry |
| Name | Sodium caprate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8309000000000006 | RDKit |
| 2.8309 | RDKit | |
| Molar Refractivity | 55.999800000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 195.13609916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 195.26 g/mol. Edit any field — others recompute live.
