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Molecule
Tetracontane
CAS: 4181-95-7 · C40H82
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4181-95-7
- Molecular Formula
- C40H82
- Molecular Mass
- 563.10 g/mol
Identifiers
CAS Registry Number
4181-95-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
KUPLEGDPSCCPJI-UHFFFAOYSA-N
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
Names and Synonyms
- Tetracontane Common Name
- Tetracontane Synonym
- n-Tetracontane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.10 g/mol | CAS Common Chemistry |
| 563.0960000000005 g/mol | RDKit | |
| 563.096 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 |
| 15.85 | RDKit | |
| Molar Refractivity | 186.7939999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 562.641652624 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 = 563.10 g/mol. Edit any field — others recompute live.
