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Molecule
Heptadecylbenzene
CAS: 14752-75-1 · C23H40
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14752-75-1
- Molecular Formula
- C23H40
- Molecular Mass
- 316.57 g/mol
Identifiers
CAS Registry Number
14752-75-1
SMILES
CCCCCCCCCCCCCCCCCc1ccccc1
InChI Key
ZMPPFNHWXMJARX-UHFFFAOYSA-N
InChI
InChI=1S/C23H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-23/h16,18-19,21-22H,2-15,17,20H2,1H3
Names and Synonyms
- Heptadecylbenzene Common Name
- Benzene, heptadecyl- Synonym
- Heptadecane, 1-phenyl- Synonym
- Heptadecylbenzene Synonym
- Heptadecylbenzol Synonym
- n-Heptadecylbenzene Synonym
- 1-Phenylheptadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.57 g/mol | CAS Common Chemistry |
| 316.5729999999999 g/mol | RDKit | |
| 316.573 g/mol | RDKit | |
| Boiling Point | 397 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H40/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22-23/h16,18-19,21-22H,2-15,17,20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMPPFNHWXMJARX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Heptadecylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.100500000000007 | RDKit |
| 8.1005 | RDKit | |
| 7.9 | chempirical lib | |
| Molar Refractivity | 105.07500000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 316.31300128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 316.57 g/mol. Edit any field — others recompute live.
