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Heptylbenzene
CAS: 1078-71-3 | C13H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1078-71-3
Molecular Formula:
C13H20
Molecular Mass:
176.30 g/mol
Names and Synonyms:
Heptylbenzene
Benzene, heptyl-
Heptane, 1-phenyl-
Heptylbenzene
n-Heptylbenzene
Heptane, 1(or 7)-phenyl-
1-Phenylheptane
1-Heptylbenzene
NSC 97413
Identifiers:
SMILES:
CCCCCCCc1ccccc1
InChI:
InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Melting Point
-48 °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 | 176.30 g/mol | CAS Common Chemistry |
| 176.30300000000003 g/mol | RDKit | |
| 176.15650064 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8570 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBNXAWYDQUGHGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48 °C | CAS Common Chemistry |
| Name | Heptylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.199500000000003 | RDKit |
| Molar Refractivity | 58.90500000000005 | RDKit |
