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Molecule
14-Heptacosanone
CAS: 542-50-7 · C27H54O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-50-7
- Molecular Formula
- C27H54O
- Molecular Mass
- 394.73 g/mol
Identifiers
CAS Registry Number
542-50-7
SMILES
CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
InChI Key
VCZMOZVQLARCOE-UHFFFAOYSA-N
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
Names and Synonyms
- 14-Heptacosanone Synonym
- 14-Heptacosanone Synonym
- Ditridecyl ketone Synonym
- Myristone Synonym
- Myriston Synonym
- Tridecyl ketone Synonym
- NSC 15184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.73 g/mol | CAS Common Chemistry |
| 394.7280000000003 g/mol | RDKit | |
| 394.728 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 |
| 9.9577 | RDKit | |
| 10.19 | chempirical lib | |
| Molar Refractivity | 127.16300000000012 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 394.417466348 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 = 394.73 g/mol. Edit any field — others recompute live.
