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Allyl-Α-Ionone
CAS: 79-78-7 | C16H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-78-7
Molecular Formula:
C16H24O
Molecular Mass:
232.37 g/mol
Names and Synonyms:
Allyl-Α-Ionone
1,6-Heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
Allyl-α-ionone
Cetone V
Hexalon (fragrance)
Hexalon
1-(2,6,6-Trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one
Identifiers:
SMILES:
C=CCCC(=O)C=CC1C(C)=CCCC1(C)C
InChI:
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
Key Properties
Boiling Point
109-111 °C @ Press: 1 Torr
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 | 232.37 g/mol | CAS Common Chemistry |
| 232.36699999999993 g/mol | RDKit | |
| 232.182715388 g/mol | RDKit | |
| Boiling Point | 109-111 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1C(=CCCC1(C)C)C)CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXCYGAGBPZQRJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl-α-ionone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.460400000000004 | RDKit |
| Molar Refractivity | 73.84000000000005 | RDKit |
