Products Categories
CAS No.: | 63740-98-7 |
---|---|
Name: | 1-(benzo[d][1,3]dioxol-5-yl)pentan-1-one |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C12H14O3 |
Molecular Weight: | 206.241 |
Synonyms: | 1-(1,3-Benzodioxol-5-yl)-1-Pentanone;1-(1,3-Benzodioxol-5-yl)pentan-1-one; |
EINECS: | 200-533-0 |
Density: | 1.135 g/cm3 |
Boiling Point: | 332.643 °C at 760 mmHg |
Flash Point: | 146.089 °C |
PSA: | 35.53000 |
LogP: | 2.78820 |
Conditions | Yield |
---|---|
Stage #1: 1-bromo-butane With magnesium In diethyl ether for 3h; Inert atmosphere; Reflux; Stage #2: piperonylonitrile In toluene for 4h; Reflux; | 68% |
carbon monoxide
tetra-n-butyltin(IV)
1,3-dihydroisobenzofuran-5-yl trifluoromethanesulfonate
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
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% |
tetra-n-butyltin(IV)
1,3-dihydroisobenzofuran-5-yl trifluoromethanesulfonate
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
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% |
Methylenedioxybenzene
n-valeryl chloride
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
With tin(IV) chloride In dichloromethane at 10 - 15℃; for 0.25h; | 64% |
With tin(IV) chloride In dichloromethane at 3 - 10℃; |
n-butyllithium
carbon dioxide
(3,4-methylenedioxy)phenylmagnesium bromide
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
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% |
1,3-benzodioxol-5-yl--methanethione
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
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% |
piperonal
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
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 |
1-(benzo[d][1,3]dioxol-5-yl)pentan-1-ol
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
With manganese(IV) oxide In tetrahydrofuran; chloroform for 1h; Reflux; | 55.9 g |
With potassium dichromate |
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
(+/-)-(1R*)-1-Bromo-1-(3,4-methylenedioxybenzoyl)butane
Conditions | Yield |
---|---|
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 |
1-(benzo[d]-1,3-dioxol-5-yl)pentan-1-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: bromine; acetic acid / 2 h / 20 °C 2: potassium carbonate / acetonitrile / 20 °C / Inert atmosphere View Scheme |
What can I do for you?
Get Best Price
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