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Molecule
Pentadecylbenzene
CAS: 2131-18-2 · C21H36
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2131-18-2
- Molecular Formula
- C21H36
- Molecular Mass
- 288.52 g/mol
Identifiers
CAS Registry Number
2131-18-2
SMILES
CCCCCCCCCCCCCCCc1ccccc1
InChI Key
JIRNEODMTPGRGV-UHFFFAOYSA-N
InChI
InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
Names and Synonyms
- Pentadecylbenzene Synonym
- Benzene, pentadecyl- Synonym
- Pentadecane, 1-phenyl- Synonym
- Pentadecylbenzene Synonym
- n-Pentadecylbenzene Synonym
- 1-Phenylpentadecane Synonym
- 1-Phenyl-n-pentadecane Synonym
- Pentadecylbenzol Synonym
- NSC 88949 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.52 g/mol | CAS Common Chemistry |
| 288.51899999999995 g/mol | RDKit | |
| 288.519 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8548 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 373 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JIRNEODMTPGRGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Pentadecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.320300000000008 | RDKit |
| 7.3203 | RDKit | |
| 7.12 | chempirical lib | |
| Molar Refractivity | 95.84100000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 288.281701152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 288.52 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
