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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 Mass:
138.21 g/mol
Names and Synonyms:
2-Allylcyclohexanone
Cyclohexanone, 2-(2-propen-1-yl)-
Cyclohexanone, 2-allyl-
Cyclohexanone, 2-(2-propenyl)-
2-(2-Propen-1-yl)cyclohexanone
2-Allylcyclohexanone
NSC 128921
2-(2-Propenyl)cyclohexanone
2-Allylcyclohexan-1-one
2-(Prop-2-en-1-yl)cyclohexan-1-one
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
Key Properties
Boiling Point
94 °C @ Press: 16 Torr
CAS Common Chemistry
Density
0.93 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 | 138.21 g/mol | CAS Common Chemistry |
| 138.104465068 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.927 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 94 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UPGHEUSRLZSXAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Allylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| Molar Refractivity | 41.77900000000002 | RDKit |
