Back to Search
Tetracontane
CAS: 4181-95-7 | C40H82
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4181-95-7
Molecular Formula:
C40H82
Molecular Mass:
563.10 g/mol
Names and Synonyms:
Tetracontane
Tetracontane
n-Tetracontane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
Key Properties
Boiling Point
150 °C
CAS Common Chemistry
Melting Point
81-83 °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 | 563.10 g/mol | CAS Common Chemistry |
| 563.0960000000005 g/mol | RDKit | |
| 562.641652624 g/mol | RDKit | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUPLEGDPSCCPJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-83 °C | CAS Common Chemistry |
| Name | Tetracontane | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 37 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 15.849999999999959 | RDKit |
| Molar Refractivity | 186.7939999999994 | RDKit |
