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Molecule
Hexatriacontane
CAS: 630-06-8 · C36H74
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 630-06-8
- Molecular Formula
- C36H74
- Molecular Mass
- 506.99 g/mol
Identifiers
CAS Registry Number
630-06-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
YDLYQMBWCWFRAI-UHFFFAOYSA-N
InChI
InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
Names and Synonyms
- Hexatriacontane Common Name
- Hexatriacontane Synonym
- n-Hexatriacontane Synonym
- NSC 407536 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.99 g/mol | CAS Common Chemistry |
| 506.9880000000006 g/mol | RDKit | |
| 506.988 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7819 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 298.4 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDLYQMBWCWFRAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | Hexatriacontane | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 33 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 14.289599999999968 | RDKit |
| 14.2896 | RDKit | |
| 14.29 | chempirical lib | |
| Molar Refractivity | 168.32599999999962 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 506.579052368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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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 = 506.99 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
