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Molecule
18-Pentatriacontanone
CAS: 504-53-0 · C35H70O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-53-0
- Molecular Formula
- C35H70O
- Molecular Mass
- 506.94 g/mol
Identifiers
CAS Registry Number
504-53-0
SMILES
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
InChI Key
DMCJFWXGXUEHFD-UHFFFAOYSA-N
InChI
InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
Names and Synonyms
- 18-Pentatriacontanone Synonym
- 18-Pentatriacontanone Synonym
- Stearone Synonym
- Di-n-heptadecyl ketone Synonym
- Heptadecyl ketone Synonym
- Diheptadecyl ketone Synonym
- EP 2036-18 Synonym
- Wax KS Synonym
- NSC 83612 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.94 g/mol | CAS Common Chemistry |
| 506.94400000000064 g/mol | RDKit | |
| 506.944 g/mol | RDKit | |
| Canonical SMILES | O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C35H70O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMCJFWXGXUEHFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 18-Pentatriacontanone | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 32 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 13.078499999999977 | RDKit |
| 13.0785 | RDKit | |
| 13.31 | chempirical lib | |
| Molar Refractivity | 164.09899999999968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9714 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 506.54266686000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 506.94 g/mol. Edit any field — others recompute live.
