Back to Search
Nonadecylbenzene
CAS: 29136-19-4 | C25H44
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29136-19-4
Molecular Formula:
C25H44
Molecular Mass:
344.63 g/mol
Names and Synonyms:
Nonadecylbenzene
Benzene, nonadecyl-
Nonadecane, 1-phenyl-
Nonadecylbenzene
n-Nonadecylbenzene
1-Phenylnonadecane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCc1ccccc1
InChI:
InChI=1S/C25H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-23-20-18-21-24-25/h18,20-21,23-24H,2-17,19,22H2,1H3
Key Properties
Boiling Point
419 °C
CAS Common Chemistry
Melting Point
40 °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 | 344.63 g/mol | CAS Common Chemistry |
| 344.62699999999995 g/mol | RDKit | |
| 344.344301408 g/mol | RDKit | |
| Boiling Point | 419 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-23-20-18-21-24-25/h18,20-21,23-24H,2-17,19,22H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SHWJJBRTHGGZBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | Nonadecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.880700000000003 | RDKit |
| Molar Refractivity | 114.3090000000001 | RDKit |
