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Molecule
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
Identifiers
CAS Registry Number
1125-21-9
SMILES
CC1=CC(=O)CC(C)(C)C1=O
InChI Key
AYJXHIDNNLJQDT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
Names and Synonyms
- Ketoisophorone Common Name
- 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl- Synonym
- 2,6,6-Trimethyl-2-cyclohexene-1,4-dione Synonym
- 3,5,5-Trimethyl-2-cyclohexene-1,4-dione Synonym
- 4-Oxoisophorone Synonym
- 2,6,6-Trimethylcyclohex-2-ene-1,4-dione Synonym
- Oxophorone Synonym
- Ketoisophorone Synonym
- 6-Oxoisophorone Synonym
- Oxopholone Synonym
- 2,6,6-Trimethyl-2-cyclohexen-1,4-dione Synonym
- 4-Ketoisophorone Synonym
- 4-Oxo-α-isophorone Synonym
- keto-Isophorone Synonym
- Oxoisophorone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 92-94 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
