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2-Benzylcyclohexanone
CAS: 946-33-8 | C13H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
946-33-8
Molecular Formula:
C13H16O
Molecular Mass:
188.27 g/mol
Names and Synonyms:
2-Benzylcyclohexanone
Cyclohexanone, 2-(phenylmethyl)-
Cyclohexanone, 2-benzyl-
2-(Phenylmethyl)cyclohexanone
2-Benzylcyclohexanone
α-Benzylcyclohexanone
(±)-2-Benzylcyclohexanone
(±)-2-Benzyl-1-cyclohexanone
NSC 149930
2-Benzylcyclohexan-1-one
Identifiers:
SMILES:
O=C1CCCCC1Cc1ccccc1
InChI:
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
Key Properties
Boiling Point
165-166 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
76 °C
CAS Common Chemistry
Density
1.07 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 | 188.27 g/mol | CAS Common Chemistry |
| 188.27000000000004 g/mol | RDKit | |
| 188.120115132 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0733 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 165-166 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUYLPYBYCYQGCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | 2-Benzylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9884000000000013 | RDKit |
| Molar Refractivity | 57.11100000000004 | RDKit |
