Back to Search
Molecule
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
Identifiers
CAS Registry Number
17283-81-7
SMILES
CC(=O)CCC1=C(C)CCCC1(C)C
InChI Key
QJJDNZGPQDGNDX-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
Names and Synonyms
- Dihydro-Β-Ionone Synonym
- 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- Synonym
- 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone Synonym
- Dihydro-β-ionone Synonym
- β-Ionone, dihydro- Synonym
- 7,8-Dihydro-β-ionone Synonym
- α,β-Dihydro-β-ionone Synonym
- β-7,8-Dihydroionone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999996 g/mol | RDKit | |
| 194.318 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9264 g/cm3 @ 20 °C | 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 |
| 3.8822 | RDKit | |
| 4.12 | chempirical lib | |
| Molar Refractivity | 60.24700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 194.167065324 g/mol | RDKit |
| Boiling Point | 121-122 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 194.32 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O.
