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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
Names and Synonyms:
18-Pentatriacontanone
18-Pentatriacontanone
Stearone
Di-n-heptadecyl ketone
Heptadecyl ketone
Diheptadecyl ketone
EP 2036-18
Wax KS
NSC 83612
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC
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
Key Properties
Melting Point
89 °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 | 506.94 g/mol | CAS Common Chemistry |
| 506.94400000000064 g/mol | RDKit | |
| 506.54266686000005 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 |
| Molar Refractivity | 164.09899999999968 | RDKit |
