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Ionone
CAS: 127-41-3 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-41-3
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
Ionone
3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
α-Cyclocitrylideneacetone
4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
α-Ionone
trans-α-Ionone
(E)-α-Ionone
4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one
(5E)-Ionone
(±)-α-Ionone
(±)-trans-α-Ionone
(E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
Identifiers:
SMILES:
CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChI:
InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
Key Properties
Boiling Point
131 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 192.30 g/mol | CAS Common Chemistry |
| 192.30199999999994 g/mol | RDKit | |
| 192.15141526 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9319 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ionone | CAS Common Chemistry |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1C(=CCCC1(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=UZFLPKAIBPNNCA-BQYQJAHWNA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | α-Ionone | CAS Common Chemistry |
| Ionone | CAS Common Chemistry | |
| Heavy Atom Count | 14 | 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 | 3.5141000000000027 | RDKit |
| Molar Refractivity | 60.08300000000004 | RDKit |
