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
• 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