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Methyl-Γ-Ionone
CAS: 7388-22-9 | C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7388-22-9
Molecular Formula:
C14H22O
Molecular Mass:
206.33 g/mol
Names and Synonyms:
Methyl-Γ-Ionone
3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-
4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-methyl-3-buten-2-one
Methyl-γ-ionone
Irisantheme
3-Methyl-4-(2,2-dimethyl-6-methylenecyclohexyl)-3-buten-2-one
Identifiers:
SMILES:
C=C1CCCC(C)(C)C1C=C(C)C(C)=O
InChI:
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3
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 | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999998 g/mol | RDKit | |
| 206.167065324 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=CC1C(=C)CCCC1(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQUFLLFXOARBNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl-γ-ionone | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.904200000000003 | RDKit |
| Molar Refractivity | 64.70000000000005 | RDKit |
