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Molecule
Tricosylic Acid
CAS: 2433-96-7 · C23H46O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2433-96-7
- Molecular Formula
- C23H46O2
- Molecular Mass
- 354.62 g/mol
Identifiers
CAS Registry Number
2433-96-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
XEZVDURJDFGERA-UHFFFAOYSA-N
InChI
InChI=1S/C23H46O2/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/h2-22H2,1H3,(H,24,25)
Names and Synonyms
- Tricosylic Acid Synonym
- Tricosanoic acid Synonym
- n-Tricosanoic acid Synonym
- 22FA Synonym
- Tricosylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.62 g/mol | CAS Common Chemistry |
| 354.6190000000001 g/mol | RDKit | |
| 354.619 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tricosylic_acid | CAS Common Chemistry |
| Name | Tricosanoic acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H46O2/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/h2-22H2,1H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 8.283000000000008 | RDKit |
| 8.283 | RDKit | |
| 8.34 | chempirical lib | |
| Molar Refractivity | 110.2668000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9565 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 354.3497807119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 354.62 g/mol. Edit any field — others recompute live.
