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1-Phenylcyclohexene
CAS: 771-98-2 | C12H14
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
771-98-2
Molecular Formula:
C12H14
Molecular Mass:
158.24 g/mol
Names and Synonyms:
1-Phenylcyclohexene
Benzene, 1-cyclohexen-1-yl-
Cyclohexene, 1-phenyl-
1-Cyclohexen-1-ylbenzene
1-Phenylcyclohexene
1-Phenyl-1-cyclohexene
2-Phenylcyclohexene
Cyclohex-1-en-1-ylbenzene
NSC 403862
NSC 44834
2,3,4,5-Tetrahydro-1,1′-biphenyl
Identifiers:
SMILES:
C1=C(c2ccccc2)CCCC1
InChI:
InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
Key Properties
Boiling Point
252 °C
CAS Common Chemistry
Melting Point
-11 °C
CAS Common Chemistry
Density
0.99 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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24399999999994 g/mol | RDKit | |
| 158.109550448 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.988 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2=CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WCMSFBRREKZZFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -11 °C | CAS Common Chemistry |
| Name | 1-Phenylcyclohexene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.644000000000003 | RDKit |
| Molar Refractivity | 52.887000000000036 | RDKit |
