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Hexylbenzene
CAS: 1077-16-3 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1077-16-3
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
Hexylbenzene
Benzene, hexyl-
Hexane, 1-phenyl-
Hexylbenzene
n-Hexylbenzene
1-Phenylhexane
NSC 86141
6-Phenylhexane
Identifiers:
SMILES:
CCCCCCc1ccccc1
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
Key Properties
Boiling Point
226.1 °C
CAS Common Chemistry
Melting Point
-61 °C
CAS Common Chemistry
Density
0.85 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 | 162.28 g/mol | CAS Common Chemistry |
| 162.276 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.852 g/cm3 @ Temp: 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 |
| Molar Refractivity | 54.288000000000046 | RDKit |
