Toluene diisocyanate manufacturer Knowledge α-isomethylionone α-iso-Methylionone

α-isomethylionone α-iso-Methylionone

α-isomethylionone structural formula

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. Polarizability10-24cm3):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

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