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Molecule
Isophorone
CAS: 78-59-1 · C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-59-1
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
78-59-1
SMILES
CC1=CC(=O)CC(C)(C)C1
InChI Key
HJOVHMDZYOCNQW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
Names and Synonyms
- Isophorone Common Name
- 2-Cyclohexen-1-one, 3,5,5-trimethyl- Synonym
- 3,5,5-Trimethyl-2-cyclohexen-1-one Synonym
- Isoacetophorone Synonym
- Isophorone Synonym
- 1,1,3-Trimethyl-3-cyclohexene-5-one Synonym
- 3,5,5-Trimethyl-2-cyclohexene-1-one Synonym
- Isoforon Synonym
- Isophoron Synonym
- α-Isophoron Synonym
- 3,5,5-Trimethyl-2-cyclohexenone Synonym
- α-Isophorone Synonym
- 1-Cyclohexen-3-one, 1,5,5-trimethyl- Synonym
- 1,5,5-Trimethyl-3-oxocyclohexene Synonym
- NSC 403657 Synonym
- NSC 4881 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9255 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophorone | CAS Common Chemistry |
| Boiling Point | 215.32 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8.1 °C | CAS Common Chemistry |
| Name | Isophorone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| 2.3218 | RDKit | |
| Molar Refractivity | 41.77900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 138.21 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
