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4676-39-5

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Basic Information
CAS No.: 4676-39-5
Name: PIPERONYL METHYL KETONE
Article Data: 67
Molecular Structure:
Molecular Structure of 4676-39-5 (PIPERONYL METHYL KETONE)
Formula: C10H10O3
Molecular Weight: 178.188
Synonyms: 2-Propanone,1-(1,3-benzodioxol-5-yl)-;2-Propanone,1-[3,4-(methylenedioxy)phenyl]- (8CI);2-Propanone,[3,4-(methylenedioxy)phenyl]- (6CI,7CI);(1,3-Benzodioxolan-5-yl)acetone;1-(3,4-Methylenedioxyphenyl)-2-propanone;1-(Acetonyl)-3,4-methylenedioxybenzene;3,4-Methylenedioxyphenyl-2-propanone;5-Acetonyl-1,3-benzodioxole;Methyl piperonyl ketone;NSC 16688;
EINECS: 225-128-6
Density: 1.211 g/cm3
Melting Point: 87-88 °C
Boiling Point: 275.9 °C at 760 mmHg
Flash Point: 111.4 °C
Appearance: yellow oily liquid
PSA: 35.53000
LogP: 1.54680
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Specification

This chemical is called Piperonyl Methyl Ketone. With the CAS registry number 4676-39-5, it is also named as -(Acetonyl)-3,4-methylenedioxybenzene. The product's category is Aromatic Ketones (substituted). Besides, it is yellow oily liquid. In addition, its molecular formula is C10H10O3 and molecular weight is 178.18.

Physical properties about Piperonyl Methyl Ketone are:  (1)ACD/LogP: 1.726; (2)ACD/LogD (pH 5.5): 1.73; (3)ACD/LogD (pH 7.4): 1.73; (4)ACD/BCF (pH 5.5): 12.07; (5)ACD/BCF (pH 7.4): 12.07; (6)ACD/KOC (pH 5.5): 206.99; (7)ACD/KOC (pH 7.4): 206.99; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.547; (11)Molar Refractivity: 46.626 cm3; (12)Molar Volume: 147.055 cm3; (13)Polarizability: 18.484 10-24cm3; (14)Surface Tension: 46.5340003967285 dyne/cm; (15)Density: 1.212 g/cm3; (16)Flash Point: 111.373 °C; (17)Enthalpy of Vaporization: 51.44 kJ/mol; (18)Boiling Point: 275.92 °C at 760 mmHg; (19)Vapour Pressure: 0.00499999988824129 mmHg at 25°C

Preparation of Piperonyl Methyl Ketone: this chemical is commonly synthesized from either safrole or its isomer isosafrole via oxidation using the Wacker oxidation or peroxyacid oxidation methods. Similarly, it can be prepared by 5-(3-Methyl-oxiranyl)-benzo[1,3]dioxole.



This reaction needs Tetrahydrofuran and Hexane at ambient temperature. The yield is 90 %.

Uses of Piperonyl Methyl Ketone: this chemical is used as pharmaceutical intermediate. It is also used for the synthesis of berberine, methyl dopa, antihypertensive and anti-tumor drugs. Moroever,  it can react with 2-Formyl-benzoic acid to get 3-(1-Benzo[1,3]dioxol-5-yl-2-oxo-propyl)-3H-isobenzofuran-1-one.



This reaction needs p-Toluenesulfonic acid at temperature of 130 °C. The yield is 75 %.

People can use the following data to convert to the molecule structure:
(1)SMILES: O=C(C)Cc1ccc2OCOc2c1
(2)InChI: InChI=1/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3
(3)InChIKey: XIYKRJLTYKUWAM-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H10O3/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5H,4,6H2,1H3
(5)Std. InChIKey: XIYKRJLTYKUWAM-UHFFFAOYSA-N