α-isomethylionone α-iso-methylionone

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

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