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Molecule
1-Docosanol
CAS: 661-19-8 · C22H46O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 661-19-8
- Molecular Formula
- C22H46O
- Molecular Mass
- 326.61 g/mol
Identifiers
CAS Registry Number
661-19-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCO
InChI Key
NOPFSRXAKWQILS-UHFFFAOYSA-N
InChI
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
Names and Synonyms
- 1-Docosanol Synonym
- 1-Docosanol Synonym
- Docosyl alcohol Synonym
- Behenyl alcohol Synonym
- Behenic alcohol Synonym
- Tadenan Synonym
- IK 2 (alcohol) Synonym
- Docosanol Synonym
- IK 2 Synonym
- n-Docosanol Synonym
- Stenol 1822 Synonym
- Lanette 22 Synonym
- Behenyl 80 Alcohol Synonym
- Abreva Synonym
- NAA 422 Synonym
- NSC 8407 Synonym
- Stenol 1822A Synonym
- Nacol 22-97 Synonym
- Kalcohl 22080 Synonym
- Kalcol 22080 Synonym
- Nacol 22-98 Synonym
- Toho BH 65 Synonym
- Hainol 22S Synonym
- Conol 2265 Synonym
- Conol 2280 Synonym
- Kalcohl 220 Synonym
- 1-Docosonol Synonym
- Behenyl alc. 80 Synonym
- Nacol C 22 Synonym
- Nikkol Behenyl Alcohol 80 Synonym
- Ginol 22 Synonym
- Ranette 22 Synonym
- Kalkol 220-80 Synonym
- Nikkol Behenyl Alcohol 65 Synonym
- Behenyl alcohol 65 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.61 g/mol | CAS Common Chemistry |
| 326.60900000000004 g/mol | RDKit | |
| 326.609 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Docosanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOPFSRXAKWQILS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | Behenyl alcohol | CAS Common Chemistry |
| 1-Docosanol | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 7.800600000000008 | RDKit |
| 7.8006 | RDKit | |
| 8.54 | chempirical lib | |
| Molar Refractivity | 105.09980000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.35486609199995 g/mol | RDKit |
| Boiling Point | 180 °C @ 0.22 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.
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MW = 326.61 g/mol. Edit any field — others recompute live.
