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Triacontane
CAS: 638-68-6 | C30H62
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-68-6
Molecular Formula:
C30H62
Molecular Mass:
422.83 g/mol
Names and Synonyms:
Triacontane
Triacontane
n-Triacontane
NSC 158661
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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
Key Properties
Boiling Point
449.7 °C
CAS Common Chemistry
Melting Point
65.8 °C
CAS Common Chemistry
Density
0.77 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.83 g/mol | CAS Common Chemistry |
| 422.82600000000036 g/mol | RDKit | |
| 422.48515198399997 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7684 g/cm3 @ Temp: 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 |
| Molar Refractivity | 140.62399999999997 | RDKit |
