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Heptadecylbenzene
CAS: 14752-75-1 | C23H40
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14752-75-1
Molecular Formula:
C23H40
Molecular Mass:
316.57 g/mol
Names and Synonyms:
Heptadecylbenzene
Benzene, heptadecyl-
Heptadecane, 1-phenyl-
Heptadecylbenzene
Heptadecylbenzol
n-Heptadecylbenzene
1-Phenylheptadecane
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCc1ccccc1
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
Key Properties
Boiling Point
397 °C
CAS Common Chemistry
Melting Point
32 °C
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 | 316.57 g/mol | CAS Common Chemistry |
| 316.5729999999999 g/mol | RDKit | |
| 316.31300128 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 |
| Molar Refractivity | 105.07500000000009 | RDKit |
