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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
Names and Synonyms:
1-Docosanol
1-Docosanol
Docosyl alcohol
Behenyl alcohol
Behenic alcohol
Tadenan
IK 2 (alcohol)
Docosanol
IK 2
n-Docosanol
Stenol 1822
Lanette 22
Behenyl 80 Alcohol
Abreva
NAA 422
NSC 8407
Stenol 1822A
Nacol 22-97
Kalcohl 22080
Kalcol 22080
Nacol 22-98
Toho BH 65
Hainol 22S
Conol 2265
Conol 2280
Kalcohl 220
1-Docosonol
Behenyl alc. 80
Nacol C 22
Nikkol Behenyl Alcohol 80
Ginol 22
Ranette 22
Kalkol 220-80
Nikkol Behenyl Alcohol 65
Behenyl alcohol 65
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCO
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
Key Properties
Boiling Point
180 °C @ Press: 0.22 Torr
CAS Common Chemistry
Melting Point
71 °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 | 326.61 g/mol | CAS Common Chemistry |
| 326.60900000000004 g/mol | RDKit | |
| 326.35486609199995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Docosanol | CAS Common Chemistry |
| Boiling Point | 180 °C @ Press: 0.22 Torr | 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 |
| Molar Refractivity | 105.09980000000009 | RDKit |
