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Molecule
Hentriacontane
CAS: 630-04-6 · C31H64
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-04-6
- Molecular Formula
- C31H64
- Molecular Mass
- 436.85 g/mol
Identifiers
CAS Registry Number
630-04-6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
IUJAMGNYPWYUPM-UHFFFAOYSA-N
InChI
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
Names and Synonyms
- Hentriacontane Common Name
- Hentriacontane Synonym
- n-Hentriacontane Synonym
- Untriacontane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.85 g/mol | CAS Common Chemistry |
| 436.8530000000004 g/mol | RDKit | |
| 436.853 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hentriacontane | CAS Common Chemistry |
| Boiling Point | 458 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUJAMGNYPWYUPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.9 °C | CAS Common Chemistry |
| Name | Hentriacontane | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 12.33909999999998 | RDKit |
| 12.3391 | RDKit | |
| 12.34 | chempirical lib | |
| Molar Refractivity | 145.2409999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 436.50080204799997 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 = 436.85 g/mol. Edit any field — others recompute live.
