α-ionone α-Ionone

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:127-41-3

MDL number:MFCD00001565

EINECS number:204-841-6

RTECS number:EN0525000

BRN number:3197885

PubChem number:24895922

Physical property data

1. Properties: Oily liquid with floral aroma, like violet flowers, woody aroma, and fruity aroma.

2. Relative density (d²⁵₄₎ : 0.932

3. Refractive index _(n²⁰_D): 1.4980

4. Flash point (℃): 104

5. Boiling point (ºC) :258

6. Boiling point (ºC, 1,47kpa): 131 (1733pa)

7. Relative density (20℃, 4℃): 0.9309

8. Relative density (25℃, 4℃): 0.927

9. Refractive index at room temperature (n²⁰): 1.4993

10. Refraction at room temperature Rate (n²⁵): 1.4966

Toxicological data

Main irritant effects:

On skin: May cause irritation

On eyes: May cause irritation

Sensitization: None Sensitization of knowledge

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 61.70

2. Molar volume (cm³/mol): 205.6

3. Isotonic specific volume (90.2K): 492.0

4. Surface tension (dyne/cm): 32.7

5. Polarizability (10^-24cm³): 24.46

Compute chemical data

1. Reference values ​​for calculation of hydrophobic parameters(XlogP): 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 : 14

8. Surface charge: 0

9. Complexity: 282

10. Number of isotope atoms: 0

11 , determine the number of atomic stereocenters: 0

12. determine the number of uncertain atomic stereocenters: 1

13. determine the number of chemical bond stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exists in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves, and mainstream smoke.

2. Naturally found in raspberries, roasted almonds, and carrots.

Storage method

Storage:

Keep sealed in a cool, dry place.

Synthesis method

1. Tobacco: BU, 14; FC, 9, 18; OR, 41, 18.

Purpose

1. Used in organic synthesis.

2. Commonly used in baked goods, puddings, and beverages.