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N-Nonylbenzene
CAS: 1081-77-2 | C15H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1081-77-2
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
N-Nonylbenzene
Benzene, nonyl-
Nonane, 1-phenyl-
Nonylbenzene
1-Phenylnonane
n-Nonylbenzene
1-Nonylbenzene
Identifiers:
SMILES:
CCCCCCCCCc1ccccc1
InChI:
InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3
Key Properties
Boiling Point
280.5 °C
CAS Common Chemistry
Melting Point
-24 °C
CAS Common Chemistry
Density
0.86 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 | 204.36 g/mol | CAS Common Chemistry |
| 204.35700000000003 g/mol | RDKit | |
| 204.187800768 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8636 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 280.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIXVMPBOGDCSRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24 °C | CAS Common Chemistry |
| Name | n-Nonylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.979700000000005 | RDKit |
| Molar Refractivity | 68.13900000000005 | RDKit |
