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Isostearic Acid
CAS: 2724-58-5 | C18H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2724-58-5
Molecular Formula:
C18H36O2
Molecular Mass:
284.48 g/mol
Names and Synonyms:
Isostearic Acid
Heptadecanoic acid, 16-methyl-
16-Methylheptadecanoic acid
Isooctadecanoic acid
Isostearic acid
Emersol 873
Prisorine 3509
Ar Prisorine 3505
16-Methylmargaric acid
Identifiers:
SMILES:
CC(C)CCCCCCCCCCCCCCC(=O)O
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)
Key Properties
Melting Point
67.8-68.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.48 g/mol | CAS Common Chemistry |
| 284.4839999999999 g/mol | RDKit | |
| 284.271530392 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 |
| Molar Refractivity | 87.11180000000007 | RDKit |
