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Molecule
Ammonium Stearate
CAS: 1002-89-7 · C18H39NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1002-89-7
- Molecular Formula
- C18H39NO2
- Molecular Mass
- 301.51 g/mol
Identifiers
CAS Registry Number
1002-89-7
SMILES
CCCCCCCCCCCCCCCCCC(=O)O.N
InChI Key
JPNZKPRONVOMLL-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H3
Names and Synonyms
- Ammonium Stearate Common Name
- Octadecanoic acid, ammonium salt (1:1) Synonym
- Stearic acid, ammonium salt Synonym
- Octadecanoic acid, ammonium salt Synonym
- Ammonium stearate Synonym
- Stanfax 320 Synonym
- Nopco DC 100A Synonym
- Nopcote DC 100A Synonym
- Stokal STA Synonym
- Kanebinol YC 81 Synonym
- YC 81 Synonym
- DC 100A Synonym
- Ligafluid AS 35 Synonym
- Vicarlan BA Synonym
- DT 1008 Synonym
- HMY 630 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.51 g/mol | CAS Common Chemistry |
| 301.51499999999993 g/mol | RDKit | |
| 301.515 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCC.N | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPNZKPRONVOMLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Ammonium stearate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 6.494500000000006 | RDKit |
| 6.4945 | RDKit | |
| 6.28 | chempirical lib | |
| Molar Refractivity | 92.20390000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 301.29807948800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 301.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H39NO2.
