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Molecule
Stearic Acid, Hydrazide
CAS: 4130-54-5 · C18H38N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4130-54-5
- Molecular Formula
- C18H38N2O
- Molecular Mass
- 298.51 g/mol
Identifiers
CAS Registry Number
4130-54-5
SMILES
CCCCCCCCCCCCCCCCCC(O)=NN
InChI Key
BYTFESSQUGDMQQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21)
Names and Synonyms
- Stearic Acid, Hydrazide Systematic Name
- Octadecanoic acid, hydrazide Synonym
- Stearic acid, hydrazide Synonym
- Stearohydrazide Synonym
- Stearoylhydrazine Synonym
- NSC 67213 Synonym
- Stearic hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.51 g/mol | CAS Common Chemistry |
| 298.51499999999993 g/mol | RDKit | |
| 298.515 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BYTFESSQUGDMQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C @ Solvent: Ethanol, Chloroform | CAS Common Chemistry |
| Name | Stearic acid, hydrazide | 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 | 58.61 Ų | RDKit |
| LogP | 6.078100000000005 | RDKit |
| 6.0781 | RDKit | |
| 5.96 | chempirical lib | |
| Molar Refractivity | 93.79720000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 298.298413836 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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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 = 298.51 g/mol. Edit any field — others recompute live.
