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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
Names and Synonyms:
Cerotic Acid
Hexacosanoic acid
Cerotic acid
Cerinic acid
Ceratinic acid
Ceric acid
n-Hexacosanoic acid
Cerylic acid
NSC 4205
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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)
Key Properties
Melting Point
88.5 °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 | 396.70 g/mol | CAS Common Chemistry |
| 396.7000000000002 g/mol | RDKit | |
| 396.3967309039999 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 |
| Cerotic 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 |
| Molar Refractivity | 124.11780000000013 | RDKit |
