Back to Search
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
Names and Synonyms:
Alpha-Isomethyl Ionone
3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
α-Cetone
4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-methyl-3-buten-2-one
α-Ionone, isomethyl-
Isomethyl-α-ionone
Cetone Alpha
NSC 66432
Identifiers:
SMILES:
CC(=O)C(C)=CC1C(C)=CCCC1(C)C
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
Key Properties
Boiling Point
121-122 °C @ Press: 9 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 | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999995 g/mol | RDKit | |
| 206.167065324 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9345 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-isomethyl_ionone | CAS Common Chemistry |
| Boiling Point | 121-122 °C @ Press: 9 Torr | 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 |
| Molar Refractivity | 64.70000000000005 | RDKit |
