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Nonacosane
CAS: 630-03-5 | C29H60
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
630-03-5
Molecular Formula:
C29H60
Molecular Mass:
408.80 g/mol
Names and Synonyms:
Nonacosane
Nonacosane
Celidoniol, deoxy-
n-Nonacosane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI:
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
Key Properties
Boiling Point
440.8 °C
CAS Common Chemistry
Melting Point
63.7 °C
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 | 408.80 g/mol | CAS Common Chemistry |
| 408.7990000000003 g/mol | RDKit | |
| 408.46950191999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nonacosane | CAS Common Chemistry |
| Boiling Point | 440.8 °C | CAS Common Chemistry |
| Canonical SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGGUPRCHHJZPBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.7 °C | CAS Common Chemistry |
| Name | Nonacosane | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.558899999999985 | RDKit |
| Molar Refractivity | 136.00700000000003 | RDKit |
