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1-Octacosanol
CAS: 557-61-9 | C28H58O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-61-9
Molecular Formula:
C28H58O
Molecular Mass:
410.77 g/mol
Names and Synonyms:
1-Octacosanol
1-Octacosanol
n-Octacosanol
Octacosyl alcohol
Octacosanol
Cluytyl alcohol
Montanyl alcohol
NSC 10770
NSC 57768
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
Key Properties
Melting Point
83.3 °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 | 410.77 g/mol | CAS Common Chemistry |
| 410.7710000000003 g/mol | RDKit | |
| 410.44876647599995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Octacosanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNNRPFQICPFDPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.3 °C | CAS Common Chemistry |
| Name | 1-Octacosanol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 10.141199999999994 | RDKit |
| Molar Refractivity | 132.8018000000001 | RDKit |
