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Molecule
Methyl Tetracosanoate
CAS: 2442-49-1 · C25H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2442-49-1
- Molecular Formula
- C25H50O2
- Molecular Mass
- 382.67 g/mol
Identifiers
CAS Registry Number
2442-49-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI Key
XUDJZDNUVZHSKZ-UHFFFAOYSA-N
InChI
InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3
Names and Synonyms
- Methyl Tetracosanoate Synonym
- Tetracosanoic acid, methyl ester Synonym
- Methyl lignocerate Synonym
- Methyl tetracosanoate Synonym
- Lignoceric acid methyl ester Synonym
- C24:0 FAME Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.67 g/mol | CAS Common Chemistry |
| 382.6730000000002 g/mol | RDKit | |
| 382.673 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUDJZDNUVZHSKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.1-57.7 °C | CAS Common Chemistry |
| Name | Methyl tetracosanoate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.761500000000003 | RDKit |
| 8.7615 | RDKit | |
| 9.12 | chempirical lib | |
| Molar Refractivity | 119.26400000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.96 | RDKit |
| Exact Mass | 382.3810808399999 g/mol | RDKit |
| Boiling Point | 177-179 °C @ 0.08 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 382.67 g/mol. Edit any field — others recompute live.
