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Molecule
Tricosanol
CAS: 3133-01-5 · C23H48O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3133-01-5
- Molecular Formula
- C23H48O
- Molecular Mass
- 340.64 g/mol
Identifiers
CAS Registry Number
3133-01-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCO
InChI Key
FPLNRAYTBIFSFW-UHFFFAOYSA-N
InChI
InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3
Names and Synonyms
- Tricosanol Synonym
- Tricosyl alcohol Synonym
- 1-Tricosanol Synonym
- 1-Tricosanol Synonym
- n-Tricosanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.64 g/mol | CAS Common Chemistry |
| 340.6360000000001 g/mol | RDKit | |
| 340.636 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPLNRAYTBIFSFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5-74.5 °C | CAS Common Chemistry |
| Name | 1-Tricosanol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 8.190700000000007 | RDKit |
| 8.1907 | RDKit | |
| 8.93 | chempirical lib | |
| Molar Refractivity | 109.71680000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 340.37051615599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 340.64 g/mol. Edit any field — others recompute live.
