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Molecule
Triacontane
CAS: 638-68-6 · C30H62
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 638-68-6
- Molecular Formula
- C30H62
- Molecular Mass
- 422.83 g/mol
Identifiers
CAS Registry Number
638-68-6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Key
JXTPJDDICSTXJX-UHFFFAOYSA-N
InChI
InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
Names and Synonyms
- Triacontane Common Name
- Triacontane Synonym
- n-Triacontane Synonym
- NSC 158661 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.83 g/mol | CAS Common Chemistry |
| 422.82600000000036 g/mol | RDKit | |
| 422.826 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7684 g/cm3 @ 89 °C | CAS Common Chemistry | |
| Boiling Point | 449.7 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXTPJDDICSTXJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.8 °C | CAS Common Chemistry |
| Name | Triacontane | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 27 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.948999999999982 | RDKit |
| 11.949 | RDKit | |
| 11.95 | chempirical lib | |
| Molar Refractivity | 140.62399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 422.48515198399997 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 = 422.83 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
