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1-Heneicosanol
CAS: 15594-90-8 | C21H44O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15594-90-8
Molecular Formula:
C21H44O
Molecular Mass:
312.58 g/mol
Names and Synonyms:
1-Heneicosanol
1-Heneicosanol
Heneicosyl alcohol
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3
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 | 312.58 g/mol | CAS Common Chemistry |
| 312.582 g/mol | RDKit | |
| 312.33921602799995 g/mol | RDKit | |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIPPFBHCBUDBRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Heneicosanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.410500000000009 | RDKit |
| Molar Refractivity | 100.48280000000008 | RDKit |
