Back to Search
Molecule
1-Phenylcyclohexene
CAS: 771-98-2 · C12H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 771-98-2
- Molecular Formula
- C12H14
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
771-98-2
SMILES
C1=C(c2ccccc2)CCCC1
InChI Key
WCMSFBRREKZZFL-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Phenylcyclohexene Synonym
- Benzene, 1-cyclohexen-1-yl- Synonym
- Cyclohexene, 1-phenyl- Synonym
- 1-Cyclohexen-1-ylbenzene Synonym
- 1-Phenylcyclohexene Synonym
- 1-Phenyl-1-cyclohexene Synonym
- 2-Phenylcyclohexene Synonym
- Cyclohex-1-en-1-ylbenzene Synonym
- NSC 403862 Synonym
- NSC 44834 Synonym
- 2,3,4,5-Tetrahydro-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24399999999994 g/mol | RDKit | |
| 158.244 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.988 g/cm3 @ 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 |
| 3.644 | RDKit | |
| Molar Refractivity | 52.887000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 158.109550448 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
Convert
Quick conversion
MW = 158.24 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14.
