Back to Search
14-Heptacosanone
CAS: 542-50-7 | C27H54O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-50-7
Molecular Formula:
C27H54O
Molecular Mass:
394.73 g/mol
Names and Synonyms:
14-Heptacosanone
14-Heptacosanone
Ditridecyl ketone
Myristone
Myriston
Tridecyl ketone
NSC 15184
Identifiers:
SMILES:
CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChI:
InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
Key Properties
Melting Point
77.5 °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 | 394.73 g/mol | CAS Common Chemistry |
| 394.7280000000003 g/mol | RDKit | |
| 394.417466348 g/mol | RDKit | |
| Canonical SMILES | O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCZMOZVQLARCOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.5 °C | CAS Common Chemistry |
| Name | 14-Heptacosanone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 9.957699999999996 | RDKit |
| Molar Refractivity | 127.16300000000012 | RDKit |
