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Dihydro-Β-Ionone
CAS: 17283-81-7 | C13H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17283-81-7
Molecular Formula:
C13H22O
Molecular Mass:
194.32 g/mol
Names and Synonyms:
Dihydro-Β-Ionone
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Dihydro-β-ionone
β-Ionone, dihydro-
7,8-Dihydro-β-ionone
α,β-Dihydro-β-ionone
β-7,8-Dihydroionone
Identifiers:
SMILES:
CC(=O)CCC1=C(C)CCCC1(C)C
InChI:
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
Key Properties
Boiling Point
121-122 °C @ Press: 10 Torr
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 | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999996 g/mol | RDKit | |
| 194.167065324 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9264 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121-122 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC1=C(C)CCCC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydro-β-ionone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8822000000000036 | RDKit |
| Molar Refractivity | 60.24700000000005 | RDKit |
