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Molecule
Isostearic Acid
CAS: 2724-58-5 · C18H36O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2724-58-5
- Molecular Formula
- C18H36O2
- Molecular Mass
- 284.48 g/mol
Identifiers
CAS Registry Number
2724-58-5
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)O
InChI Key
XDOFQFKRPWOURC-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
Names and Synonyms
- Isostearic Acid Common Name
- Heptadecanoic acid, 16-methyl- Synonym
- 16-Methylheptadecanoic acid Synonym
- Isooctadecanoic acid Synonym
- Isostearic acid Synonym
- Emersol 873 Synonym
- Prisorine 3509 Synonym
- Ar Prisorine 3505 Synonym
- 16-Methylmargaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.48 g/mol | CAS Common Chemistry |
| 284.4839999999999 g/mol | RDKit | |
| 284.484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=XDOFQFKRPWOURC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.8-68.5 °C | CAS Common Chemistry |
| Name | Isostearic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.188400000000006 | RDKit |
| 6.1884 | RDKit | |
| 6.39 | chempirical lib | |
| Molar Refractivity | 87.11180000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 284.271530392 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
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120
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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 = 284.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H36O2.
