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Heneicosylic Acid
CAS: 2363-71-5 | C21H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2363-71-5
Molecular Formula:
C21H42O2
Molecular Mass:
326.57 g/mol
Names and Synonyms:
Heneicosylic Acid
Heneicosanoic acid
n-Heneicosanoic acid
Heneicosylic acid
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCC(=O)O
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)
Key Properties
Boiling Point
168-171 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
75-76 °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 | 326.57 g/mol | CAS Common Chemistry |
| 326.565 g/mol | RDKit | |
| 326.31848058399993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heneicosylic_acid | CAS Common Chemistry |
| Boiling Point | 168-171 °C @ Press: 2 Torr | 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 |
| Heneicosylic 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 |
| Molar Refractivity | 101.0328000000001 | RDKit |
