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Molecule
Dotriacontane
CAS: 544-85-4 · C32H66
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 544-85-4
- Molecular Formula
- C32H66
- Molecular Mass
- 450.88 g/mol
Identifiers
CAS Registry Number
544-85-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
QHMGJGNTMQDRQA-UHFFFAOYSA-N
InChI
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Names and Synonyms
- Dotriacontane Common Name
- Dotriacontane Synonym
- Bicetyl Synonym
- n-Dotriacontane Synonym
- NSC 6361 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.88 g/mol | CAS Common Chemistry |
| 450.88000000000045 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9162 g/cm3 @ 60 °C | CAS Common Chemistry | |
| Boiling Point | 467 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHMGJGNTMQDRQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.7 °C | CAS Common Chemistry |
| Name | Dotriacontane | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 29 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 12.729199999999977 | RDKit |
| 12.7292 | RDKit | |
| 12.73 | chempirical lib | |
| Molar Refractivity | 149.85799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 450.516452112 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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Quick conversion
MW = 450.88 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
