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1-Pentanone,1-(1,3-benzodioxol-5-yl)-
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Name

1-Pentanone,1-(1,3-benzodioxol-5-yl)-

 EINECS 200-533-0
CAS No. 63740-98-7 Density 1.135 g/cm3
PSA 35.53000 LogP 2.78820
Solubility N/A Melting Point N/A
Formula C12H14O3 Boiling Point 332.643 °C at 760 mmHg
Molecular Weight 206.241 Flash Point 146.089 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 63740-98-7 (1-(benzo[d][1,3]dioxol-5-yl)pentan-1-one) Hazard Symbols N/A
Synonyms

1-(1,3-Benzodioxol-5-yl)-1-Pentanone;1-(1,3-Benzodioxol-5-yl)pentan-1-one;

Article Data 8

1-Pentanone,1-(1,3-benzodioxol-5-yl)- Synthetic route

109-65-9

1-bromo-butane

4421-09-4

piperonylonitrile

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
Stage #1: 1-bromo-butane With magnesium In diethyl ether for 3h; Inert atmosphere; Reflux;
Stage #2: piperonylonitrile In toluene for 4h; Reflux;		68%
201230-82-2

carbon monoxide

1461-25-2

tetra-n-butyltin(IV)

109586-40-5

1,3-dihydroisobenzofuran-5-yl trifluoromethanesulfonate

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
With 2,6-di-tert-butyl-4-methyl-phenol; 4 Angstroem molecular sive; lithium chloride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In N,N-dimethyl-formamide at 110℃; under 760 Torr; for 44h;65%
1461-25-2

tetra-n-butyltin(IV)

109586-40-5

1,3-dihydroisobenzofuran-5-yl trifluoromethanesulfonate

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
With LiCl; CO; dichloro{1,1'-bis(diphenylphosphino)ferrocene}palladium(II) In N,N-dimethyl-formamide the triflate and the stannane in DMF contg. the Pd catalyst and LiCl heated at 110°C under 1 atm CO for 44 h; cooled to room temp., dild. with ether, filtered, filtrate washed with water and satd. NaCl soln., dried, concd., chromd. (flash column, hexanes/EtOAc);65%
274-09-9

Methylenedioxybenzene

638-29-9

n-valeryl chloride

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
With tin(IV) chloride In dichloromethane at 10 - 15℃; for 0.25h;64%
With tin(IV) chloride In dichloromethane at 3 - 10℃;
109-72-8, 29786-93-4

n-butyllithium

124-38-9

carbon dioxide

17680-04-5

(3,4-methylenedioxy)phenylmagnesium bromide

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
Stage #1: (3,4-methylenedioxy)phenylmagnesium bromide With iodine; lithium chloride In tetrahydrofuran Inert atmosphere; Cooling with ice;
Stage #2: carbon dioxide In tetrahydrofuran at 20℃; under 5171.62 Torr; for 0.0166667h; Flow reactor;
Stage #3: n-butyllithium Further stages;		62%
7501-62-4

1,3-benzodioxol-5-yl--methanethione

Bu2CuLi

Bu2CuLi

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
Stage #1: 1,3-benzodioxol-5-yl--methanethione With sodium iodide; Merrifield resin In water; N,N-dimethyl-formamide at 100℃; for 24h; Solid phase reaction;
Stage #2: Bu2CuLi In tetrahydrofuran at -78℃; for 5h; Solid phase reaction;		53%
120-57-0

piperonal

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrahydrofuran / 0.5 h / 5 - 20 °C / Inert atmosphere
2: manganese(IV) oxide / chloroform; tetrahydrofuran / 1 h / Reflux
View Scheme
5422-01-5

1-(benzo[d][1,3]dioxol-5-yl)pentan-1-ol

63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

Conditions
ConditionsYield
With manganese(IV) oxide In tetrahydrofuran; chloroform for 1h; Reflux;55.9 g
With potassium dichromate
63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

146721-06-4

(+/-)-(1R*)-1-Bromo-1-(3,4-methylenedioxybenzoyl)butane

Conditions
ConditionsYield
With bromine; acetic acid at 20℃; for 2h;89%
With bromine; acetic acid at 20℃; for 3h;87%
With aluminum (III) chloride; bromine In diethyl ether at 0 - 20℃; for 0.25h; Inert atmosphere;86%
With bromine In chloroform at 20℃;
With bromine; acetic acid In dichloromethane
63740-98-7

1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one

(RS)-1-(benzo[d][1,3]dioxol-5-yl)-2-((R)-3-hydroxypyrrolidin-1-yl)pentanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: bromine; acetic acid / 2 h / 20 °C
2: potassium carbonate / acetonitrile / 20 °C / Inert atmosphere
View Scheme

1-Pentanone,1-(1,3-benzodioxol-5-yl)- Specification

The 1-Pentanone,1-(1,3-benzodioxol-5-yl)-, with the CAS registry number 63740-98-7, is also known as 1-(1,3-Benzodioxol-5-yl)-1-Pentanone. This chemical's molecular formula is C12H14O3 and molecular weight is 206.24. What's more, its systematic name is 1-(1,3-Benzodioxol-5-yl)pentan-1-one.

Physical properties of 1-Pentanone,1-(1,3-benzodioxol-5-yl)- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.533; (8)Molar Refractivity: 56.341 cm3; (9)Molar Volume: 181.662 cm3; (10)Polarizability: 22.335×10-24 cm3; (11)Surface Tension: 43.737 dyne/cm; (12)Density: 1.135 g/cm3; (13)Flash Point: 146.089 °C; (14)Enthalpy of Vaporization: 57.543 kJ/mol; (15)Boiling Point: 332.643 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc2OCOc2c1)CCCC
(2)InChI: InChI=1/C12H14O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7H,2-4,8H2,1H3
(3)InChIKey: VSLRIRGQCOPULE-UHFFFAOYAF

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