α-isomethylionone α-iso-Methylionone
Structural formula
| Business number | 03KY |
|---|---|
| Molecular formula | C14H22O |
| Molecular weight | 206.32 |
| label |
Methyl-alpha-isoionone, Isomethyl-alpha-ionone, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-ynyl)-3-buten-2-one, α-Cetone, Isomethyl-α-ionone, food additives, Flavor enhancer |
Numbering system
CAS number:127-51-5
MDL number:MFCD00034582
EINECS number:204-846-3
RTECS number:None
BRN number:None
PubChem number:24889812
Physical property data
1. Character:Light yellow liquid
Toxicological data
None
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 66.18
2. Moore Volume (m3/mol): 221.9
3. isotonic specific volume (90.2K):528.4
4. Surface Tension (dyne/cm):32.1
5. Polarizability（10-24cm3):26.23
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP):3.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 5
6. Topological molecular polar surface area (TPSA):17.1
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 318Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: 5
6. Topological molecular polar surface area (TPSA):17.1
7. Number of heavy atoms: 15
8. Surface charge: 0
9. Complexity: 318
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain atomic stereocenters: 1
13. Determine the number of stereocenters of chemical bonds: 1
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Basic properties
1． Color: light yellow liquid.
2． Aroma: violet flowers and iris.
Storage method
None
Synthesis method
None
Purpose
None
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10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain atomic stereocenters: 1
13. Determine the number of stereocenters of chemical bonds: 1
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Basic properties
1． Color: light yellow liquid.
2． Aroma: violet flowers and iris.
Storage method
None
Synthesis method
None
Purpose
None