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Molecule
Methyl-Γ-Ionone
CAS: 7388-22-9 · C14H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7388-22-9
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
7388-22-9
SMILES
C=C1CCCC(C)(C)C1C=C(C)C(C)=O
InChI Key
YQUFLLFXOARBNW-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl-Γ-Ionone Synonym
- 3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-3-methyl- Synonym
- 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-methyl-3-buten-2-one Synonym
- Methyl-γ-ionone Synonym
- Irisantheme Synonym
- 3-Methyl-4-(2,2-dimethyl-6-methylenecyclohexyl)-3-buten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999998 g/mol | RDKit | |
| 206.329 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 |
| 3.9042 | RDKit | |
| 4.16 | chempirical lib | |
| Molar Refractivity | 64.70000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 206.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
