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2-Allylcyclohexanone
CAS: 94-66-6 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-66-6
Molecular Formula:
C9H14O
Molecular Weight:
138.21 g/mol
Names and Synonyms:
2-Allylcyclohexanone
2-(Prop-2-en-1-yl)cyclohexan-1-one
2-Allylcyclohexan-1-one
2-(2-Propenyl)cyclohexanone
NSC 128921
2-Allylcyclohexanone
2-(2-Propen-1-yl)cyclohexanone
Cyclohexanone, 2-(2-propenyl)-
Cyclohexanone, 2-allyl-
Cyclohexanone, 2-(2-propen-1-yl)-
Identifiers:
SMILES:
C=CCC1CCCCC1=O
InChI:
InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.21 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3218000000000005 | RDKit |
| molecular_mass | 138.21 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 94 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CCCCC1CC=C None | Legacy Database |
| cas-density | 0.927 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UPGHEUSRLZSXAE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Allylcyclohexanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.77900000000002 | RDKit |
