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Molecule
Hexylbenzene
CAS: 1077-16-3 · C12H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1077-16-3
- Molecular Formula
- C12H18
- Molecular Mass
- 162.28 g/mol
Identifiers
CAS Registry Number
1077-16-3
SMILES
CCCCCCc1ccccc1
InChI Key
LTEQMZWBSYACLV-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
Names and Synonyms
- Hexylbenzene Common Name
- Benzene, hexyl- Synonym
- Hexane, 1-phenyl- Synonym
- Hexylbenzene Synonym
- n-Hexylbenzene Synonym
- 1-Phenylhexane Synonym
- NSC 86141 Synonym
- 6-Phenylhexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.276 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.852 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 226.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTEQMZWBSYACLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61 °C | CAS Common Chemistry |
| Name | Hexylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.809400000000003 | RDKit |
| 3.8094 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 54.288000000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 162.28 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
