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Molecule
Cerotic Acid
CAS: 506-46-7 · C26H52O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 506-46-7
- Molecular Formula
- C26H52O2
- Molecular Mass
- 396.70 g/mol
Identifiers
CAS Registry Number
506-46-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
XMHIUKTWLZUKEX-UHFFFAOYSA-N
InChI
InChI=1S/C26H52O2/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/h2-25H2,1H3,(H,27,28)
Names and Synonyms
- Cerotic Acid Synonym
- Hexacosanoic acid Synonym
- Cerotic acid Synonym
- Cerinic acid Synonym
- Ceratinic acid Synonym
- Ceric acid Synonym
- n-Hexacosanoic acid Synonym
- Cerylic acid Synonym
- NSC 4205 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.70 g/mol | CAS Common Chemistry |
| 396.7000000000002 g/mol | RDKit | |
| 396.7 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cerotic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H52O2/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/h2-25H2,1H3,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | Hexacosanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 9.4533 | RDKit |
| 9.51 | chempirical lib | |
| Molar Refractivity | 124.11780000000013 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9615 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 396.3967309039999 g/mol | RDKit |
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.
External Resources
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MW = 396.70 g/mol. Edit any field — others recompute live.
