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Alpha-Ionone

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Name

Alpha-Ionone

EINECS 204-841-6
CAS No. 127-41-3 Density 0.935 g/cm3
PSA 17.07000 LogP 3.51410
Solubility insoluble in water Melting Point 59 - 61oC
Formula C13H20O Boiling Point 257.604 °C at 760 mmHg
Molecular Weight 192.301 Flash Point 111.901 °C
Transport Information N/A Appearance clear yellow liquid
Safety 24/25-26-36/37/39-27 Risk Codes 42-36/37/38
Molecular Structure Molecular Structure of 127-41-3 (Alpha-Ionone) Hazard Symbols HarmfulXn,IrritantXi
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;

Article Data 65

Alpha-Ionone Synthetic route

141-10-6

pseudoionone

127-41-3

alpha-ionone

Conditions
ConditionsYield
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
472-78-6

α-ionol

127-41-3

alpha-ionone

Conditions
ConditionsYield
With butyltriphenylphosphonium dichromate In chloroform for 2h; Oxidation; Heating;90%
64-18-6

formic acid

141-10-6

pseudoionone

127-41-3

alpha-ionone

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
ConditionsYield
bei der Cyclisierung unter verschiedenen Bedingungen;
141-10-6

pseudoionone

64-19-7

acetic acid

127-41-3

alpha-ionone

Conditions
ConditionsYield
With sodium ethanolate
141-10-6

pseudoionone

65-85-0

benzoic acid

127-41-3

alpha-ionone

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
ConditionsYield
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;

2,6-dimethyl-undeca-1,5,8-triene

7664-93-9

sulfuric acid

64-19-7

acetic acid

127-41-3

alpha-ionone

141-10-6

pseudoionone

concentrated phosphoric acid

concentrated phosphoric acid

127-41-3

alpha-ionone

Alpha-Ionone 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 %.

Alpha-Ionone can react with trimethylaluminium to get 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-pentanone.

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.

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