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Molecule
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
Identifiers
CAS Registry Number
557-61-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Key
CNNRPFQICPFDPO-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Octacosanol Synonym
- 1-Octacosanol Synonym
- n-Octacosanol Synonym
- Octacosyl alcohol Synonym
- Octacosanol Synonym
- Cluytyl alcohol Synonym
- Montanyl alcohol Synonym
- NSC 10770 Synonym
- NSC 57768 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.77 g/mol | CAS Common Chemistry |
| 410.7710000000003 g/mol | RDKit | |
| 410.771 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 |
| 10.1412 | RDKit | |
| 10.88 | chempirical lib | |
| Molar Refractivity | 132.8018000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 410.44876647599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 410.77 g/mol. Edit any field — others recompute live.
