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Octatriacontane
CAS: 7194-85-6 | C38H78
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7194-85-6
Molecular Formula:
C38H78
Molecular Mass:
535.04 g/mol
Names and Synonyms:
Octatriacontane
Octatriacontane
n-Octatriacontane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C38H78/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3
Key Properties
Boiling Point
512 °C
CAS Common Chemistry
Melting Point
80-81 °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 | 535.04 g/mol | CAS Common Chemistry |
| 535.0420000000006 g/mol | RDKit | |
| 534.610352496 g/mol | RDKit | |
| Boiling Point | 512 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H78/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVKCQBBZBGYNOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | Octatriacontane | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 35 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 15.069799999999963 | RDKit |
| Molar Refractivity | 177.55999999999952 | RDKit |
