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Molecule
Tetratetracontane
CAS: 7098-22-8 · C44H90
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7098-22-8
- Molecular Formula
- C44H90
- Molecular Mass
- 619.20 g/mol
Identifiers
CAS Registry Number
7098-22-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
KMXFZRSJMDYPPG-UHFFFAOYSA-N
InChI
InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
Names and Synonyms
- Tetratetracontane Synonym
- Tetratetracontane Synonym
- n-Tetratetracontane Synonym
- NSC 102262 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 619.20 g/mol | CAS Common Chemistry |
| 619.2040000000002 g/mol | RDKit | |
| 619.204 g/mol | RDKit | |
| Boiling Point | 548 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMXFZRSJMDYPPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Tetratetracontane | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 41 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 17.410399999999967 | RDKit |
| 17.4104 | RDKit | |
| 17.41 | chempirical lib | |
| Molar Refractivity | 205.26199999999915 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 618.70425288 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 = 619.20 g/mol. Edit any field — others recompute live.
