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Ketoisophorone
CAS: 1125-21-9 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1125-21-9
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
Ketoisophorone
2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
3,5,5-Trimethyl-2-cyclohexene-1,4-dione
4-Oxoisophorone
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Oxophorone
Ketoisophorone
6-Oxoisophorone
Oxopholone
2,6,6-Trimethyl-2-cyclohexen-1,4-dione
4-Ketoisophorone
4-Oxo-α-isophorone
keto-Isophorone
Oxoisophorone
Identifiers:
SMILES:
CC1=CC(=O)CC(C)(C)C1=O
InChI:
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
Key Properties
Boiling Point
92-94 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
15-16 °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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Boiling Point | 92-94 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C(C)(C)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYJXHIDNNLJQDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15-16 °C | CAS Common Chemistry |
| Name | Ketoisophorone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.5008 | RDKit |
| Molar Refractivity | 42.16900000000002 | RDKit |
