Back to Search
Molecule
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
Identifiers
CAS Registry Number
29136-19-4
SMILES
CCCCCCCCCCCCCCCCCCCc1ccccc1
InChI Key
SHWJJBRTHGGZBE-UHFFFAOYSA-N
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
Names and Synonyms
- Nonadecylbenzene Synonym
- Benzene, nonadecyl- Synonym
- Nonadecane, 1-phenyl- Synonym
- Nonadecylbenzene Synonym
- n-Nonadecylbenzene Synonym
- 1-Phenylnonadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.63 g/mol | CAS Common Chemistry |
| 344.62699999999995 g/mol | RDKit | |
| 344.627 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 |
| 8.8807 | RDKit | |
| 8.68 | chempirical lib | |
| Molar Refractivity | 114.3090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 344.344301408 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
Convert
Quick conversion
MW = 344.63 g/mol. Edit any field — others recompute live.
