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| CAS No.: | 127-41-3 |
|---|---|
| Name: | Alpha-Ionone |
| Molecular Structure: | |
|
|
|
| Formula: | C13H20O |
| Molecular Weight: | 192.301 |
| Synonyms: | Alpha Ionone , Natural;4-(2, 6, 6-Trimethyl-2-cyclohexen-1-yl) 3-buten-2-one;Natural ionone alpha;(E)-(1)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one;4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one;(E)-4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one; |
| EINECS: | 204-841-6 |
| Density: | 0.935 g/cm3 |
| Melting Point: | 59 - 61oC |
| Boiling Point: | 257.604 °C at 760 mmHg |
| Flash Point: | 111.901 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 42-36/37/38 |
| Safety: | 24/25-26-36/37/39-27 |
| PSA: | 17.07000 |
| LogP: | 3.51410 |
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| Conditions | Yield |
|---|---|
| With 3-methylbutyric acid; sulfuric acid; N-benzyl-N,N,N-triethylammonium chloride In toluene at -2 - 2℃; for 0.166667h; Reagent/catalyst; Temperature; | 93.8% |
| With benzoic acid |
| Conditions | Yield |
|---|---|
| With butyltriphenylphosphonium dichromate In chloroform for 2h; Oxidation; Heating; | 90% |
- 141-10-6
pseudoionone
A
- 79-77-6
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
B
- 127-41-3
alpha-ionone
| Conditions | Yield |
|---|---|
| bei der Cyclisierung unter verschiedenen Bedingungen; |
| Conditions | Yield |
|---|---|
| With sodium ethanolate |
- 62692-61-9
5E-6,10-dimethylundeca-3,5,9-trien-2-one
A
- 79-77-6
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
B
- 127-41-3
alpha-ionone
| Conditions | Yield |
|---|---|
| With lithium perchlorate; tetraethylammonium perchlorate In 1,2-dichloro-ethane at 55℃; for 0.416667h; electrolysis; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
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Specification
The Alpha-Ionone, with the CAS registry number 127-41-3, is also known as (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one. It belongs to the product categories of Biochemistry; Monocyclic Monoterpenes; Terpenes; Intermediates & Fine Chemicals; Pharmaceuticals; Building Blocks; C13 to C14; Carbonyl Compounds; Chemical Synthesis; Citrus Aurantium (Seville orange); Ginkgo Biloba; Ketones; Nutrition Research; Organic Building Blocks; Phytochemicals by Plant (Food/Spice/Herb). Its EINECS registry number is 204-841-6. This chemical's molecular formula is C13H20O and molecular weight is 192.3. What's more, its IUPAC name is called (E)-4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one. It should be stored in a cool, dry and well-ventilated place. Alpha-Ionone is an aroma compound commonly found in essential oils such as rose oil. It is a degradation products of caratenoids produced by caratenoid cleavage dioxygenases (CCD).
Physical properties about Alpha-Ionone are: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.66; (4) ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 356.12; (6)ACD/BCF (pH 7.4): 356.12; (7)ACD/KOC (pH 5.5): 2333.67; (8)ACD/KOC (pH 7.4): 2333.67; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 61.708 cm3; (15)Molar Volume: 205.659 cm3; (16)Polarizability: 24.463×10-24cm3; (17)Surface Tension: 32.772 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 111.901 °C; (20)Enthalpy of Vaporization: 49.517 kJ/mol; (21)Boiling Point: 257.604 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25 °C.
Uses of Alpha-Ionone: it is used to produce other chemicals. For example, it can react with trimethylaluminium to get 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-pentanone. This reaction needs reagent CuBr and solvents hexane, tetrahydrofuran. The reaction time is 2 hours. The yield is 90 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In addition, you should avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C\C1C(=C/CCC1(C)C)\C)C
(2) InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
(3) InChIKey: UZFLPKAIBPNNCA-BQYQJAHWSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2277mg/kg (2277mg/kg) | FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 46, 1967. |