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
n>
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
