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Molecule
Allyl-Α-Ionone
CAS: 79-78-7 · C16H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-78-7
- Molecular Formula
- C16H24O
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
79-78-7
SMILES
C=CCCC(=O)C=CC1C(C)=CCCC1(C)C
InChI Key
FXCYGAGBPZQRJE-UHFFFAOYSA-N
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
Names and Synonyms
- Allyl-Α-Ionone Common Name
- 1,6-Heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- Synonym
- 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one Synonym
- Allyl-α-ionone Synonym
- Cetone V Synonym
- Hexalon (fragrance) Synonym
- Hexalon Synonym
- 1-(2,6,6-Trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.36699999999993 g/mol | RDKit | |
| 232.367 g/mol | RDKit | |
| 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 |
| 4.4604 | RDKit | |
| 4.58 | chempirical lib | |
| Molar Refractivity | 73.84000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 232.182715388 g/mol | RDKit |
| Boiling Point | 109-111 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 232.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O.
