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Molecule
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
Identifiers
CAS Registry Number
1078-71-3
SMILES
CCCCCCCc1ccccc1
InChI Key
LBNXAWYDQUGHGX-UHFFFAOYSA-N
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
Names and Synonyms
- Heptylbenzene Synonym
- Benzene, heptyl- Synonym
- Heptane, 1-phenyl- Synonym
- Heptylbenzene Synonym
- n-Heptylbenzene Synonym
- Heptane, 1(or 7)-phenyl- Synonym
- 1-Phenylheptane Synonym
- 1-Heptylbenzene Synonym
- NSC 97413 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.30 g/mol | CAS Common Chemistry |
| 176.30300000000003 g/mol | RDKit | |
| 176.303 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8570 g/cm3 @ 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 |
| 4.1995 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 58.90500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 176.15650064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 176.30 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
