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Molecule
Tritriacontane
CAS: 630-05-7 · C33H68
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-05-7
- Molecular Formula
- C33H68
- Molecular Mass
- 464.91 g/mol
Identifiers
CAS Registry Number
630-05-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
SUJUOAZFECLBOA-UHFFFAOYSA-N
InChI
InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
Names and Synonyms
- Tritriacontane Common Name
- Tritriacontane Synonym
- n-Tritriacontane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.91 g/mol | CAS Common Chemistry |
| 464.9070000000005 g/mol | RDKit | |
| 464.907 g/mol | RDKit | |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUJUOAZFECLBOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | Tritriacontane | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 30 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 13.119299999999976 | RDKit |
| 13.1193 | RDKit | |
| 13.12 | chempirical lib | |
| Molar Refractivity | 154.4749999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 464.532102176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 464.91 g/mol. Edit any field — others recompute live.
