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2-Benzylidenecyclohexanone
CAS: 5682-83-7 | C13H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5682-83-7
Molecular Formula:
C13H14O
Molecular Mass:
186.25 g/mol
Names and Synonyms:
2-Benzylidenecyclohexanone
Cyclohexanone, 2-(phenylmethylene)-
Cyclohexanone, 2-benzylidene-
2-(Phenylmethylene)cyclohexanone
2-Benzylidenecyclohexanone
2-Benzalcyclohexanone
NSC 145677
Identifiers:
SMILES:
O=C1CCCCC1=Cc1ccccc1
InChI:
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
Key Properties
Boiling Point
180 °C
CAS Common Chemistry
Melting Point
53 °C
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 | 186.25 g/mol | CAS Common Chemistry |
| 186.25400000000002 g/mol | RDKit | |
| 186.104465068 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VCDPHYIZVFJQCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 2-Benzylidenecyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2131000000000016 | RDKit |
| Molar Refractivity | 57.894000000000034 | RDKit |
