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Pseudoionone
CAS: 141-10-6 | C13H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-10-6
Molecular Formula:
C13H20O
Molecular Mass:
192.30 g/mol
Names and Synonyms:
Pseudoionone
3,5,9-Undecatrien-2-one, 6,10-dimethyl-
Pseudoionone
6,10-Dimethyl-3,5,9-undecatrien-2-one
Citrylideneacetone
2,6-Dimethylhendeca-2,6,8-trien-10-one
ψ-Ionone
2,6-Dimethyl-2,6,8-undecatrien-10-one
2-Pseudoionone
2-Pseudojonon
φ-Ionone
Identifiers:
SMILES:
CC(=O)C=CC=C(C)CCC=C(C)C
InChI:
InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.90 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 |
| 192.30199999999996 g/mol | RDKit | |
| 192.15141526 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9003 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=C(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXJIQCXXJGRKRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Pseudoionone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8243000000000027 | RDKit |
| Molar Refractivity | 62.24300000000004 | RDKit |
