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Lignoceric Acid
CAS: 557-59-5 | C24H48O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-59-5
Molecular Formula:
C24H48O2
Molecular Mass:
368.65 g/mol
Names and Synonyms:
Lignoceric Acid
Tetracosanoic acid
Lignoceric acid
n-Tetracosanoic acid
FL 88 (fatty acid)
FL 88
L 88 (fatty acid)
L 88
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
Key Properties
Melting Point
84.2 °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 | 368.65 g/mol | CAS Common Chemistry |
| 368.64600000000013 g/mol | RDKit | |
| 368.3654307759999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lignoceric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.2 °C | CAS Common Chemistry |
| Name | Tetracosanoic acid | CAS Common Chemistry |
| Lignoceric acid | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 8.673100000000005 | RDKit |
| Molar Refractivity | 114.88380000000011 | RDKit |
