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Molecule
Alpha-Isomethyl Ionone
CAS: 127-51-5 · C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-51-5
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
127-51-5
SMILES
CC(=O)C(C)=CC1C(C)=CCCC1(C)C
InChI Key
JRJBVWJSTHECJK-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3
Names and Synonyms
- Alpha-Isomethyl Ionone Synonym
- 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- Synonym
- 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one Synonym
- α-Cetone Synonym
- 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-methyl-3-buten-2-one Synonym
- α-Ionone, isomethyl- Synonym
- Isomethyl-α-ionone Synonym
- Cetone Alpha Synonym
- NSC 66432 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999995 g/mol | RDKit | |
| 206.329 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9345 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-isomethyl_ionone | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=CC1C(=CCCC1(C)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/h7,9,13H,6,8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRJBVWJSTHECJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isomethyl-α-ionone | CAS Common Chemistry |
| Alpha-isomethyl 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 |
| Boiling Point | 121-122 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
