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Molecule
Heneicosylic Acid
CAS: 2363-71-5 · C21H42O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2363-71-5
- Molecular Formula
- C21H42O2
- Molecular Mass
- 326.57 g/mol
Identifiers
CAS Registry Number
2363-71-5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
CKDDRHZIAZRDBW-UHFFFAOYSA-N
InChI
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
Names and Synonyms
- Heneicosylic Acid Common Name
- Heneicosanoic acid Synonym
- n-Heneicosanoic acid Synonym
- Heneicosylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heneicosylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=CKDDRHZIAZRDBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | Heneicosanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 7.502800000000008 | RDKit |
| 7.5028 | RDKit | |
| 7.56 | chempirical lib | |
| Molar Refractivity | 101.0328000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 326.31848058399993 g/mol | RDKit |
| Boiling Point | 168-171 °C @ 2 Torr | CAS Common Chemistry |
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 = 326.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H42O2.
