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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 Weight:
138.20999999999998 g/mol
Names and Synonyms:
Isophorone
NSC 4881
NSC 403657
1,5,5-Trimethyl-3-oxocyclohexene
1-Cyclohexen-3-one, 1,5,5-trimethyl-
α-Isophorone
3,5,5-Trimethyl-2-cyclohexenone
α-Isophoron
Isophoron
Isoforon
3,5,5-Trimethyl-2-cyclohexene-1-one
1,1,3-Trimethyl-3-cyclohexene-5-one
Isophorone
Isoacetophorone
3,5,5-Trimethyl-2-cyclohexen-1-one
2-Cyclohexen-1-one, 3,5,5-trimethyl-
Identifiers:
SMILES:
CC1=CC(=O)CC(C)(C)C1
InChI:
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 215.32 °C None | Legacy Database |
| molecular_mass | 138.21 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isophorone None | Legacy Database |
| cas-canonical-smile | O=C1C=C(C)CC(C)(C)C1 None | Legacy Database |
| cas-density | 0.9255 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -8.1 °C None | Legacy Database |
| cas-name | Isophorone None | Legacy Database |
| wikipedia-name | Isophorone None | Legacy Database |
| LogP | 2.3218000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.20999999999998 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.77900000000002 | RDKit |
