α-ionone α-Ionone
Structural formula
| Business number | 03KU |
|---|---|
| Molecular formula | C13H20O |
| Molecular weight | 192.30 |
| label |
(3E)-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (E)-a-ionone, (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (E)-a-Ionone, food additives, Flavor enhancer |
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 (n20D): 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.
