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Molecule
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
Identifiers
CAS Registry Number
1081-77-2
SMILES
CCCCCCCCCc1ccccc1
InChI Key
LIXVMPBOGDCSRM-UHFFFAOYSA-N
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
Names and Synonyms
- N-Nonylbenzene Synonym
- Benzene, nonyl- Synonym
- Nonane, 1-phenyl- Synonym
- Nonylbenzene Synonym
- 1-Phenylnonane Synonym
- n-Nonylbenzene Synonym
- 1-Nonylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.36 g/mol | CAS Common Chemistry |
| 204.35700000000003 g/mol | RDKit | |
| 204.357 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8636 g/cm3 @ 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 |
| 4.9797 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 68.13900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 204.187800768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 204.36 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24.
