bk-DMBDB - SWGDRUG · bk-DMBDB The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material.

bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 4/5/2016 Page 1 of 5SWGDRUG.org/monographs.htm

Form Chemical Formula Molecular Weight Melting Point (oC)

Base C13H17NO3 235 Not Determined

HCl C13H17NO3 HCl 272 208.8

O

N

CH3

CH3

CH3OO

1. GENERAL INFORMATION

IUPAC Name: 1-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one

CAS#: 802286-83-5 (base), 17763-12-1 (HCl)

Synonyms: diButylone, Methylbutylone,Β-ketone-N,N-dimethyl-1-(1,3-benzodioxol-5-yl)-2-butanamine

Source: DEA Reference Material Collection

Appearance: White Powder

UVmax(nm): Not determined

2. CHEMICAL AND PHYSICAL DATA

2.1 CHEMICAL DATA




3. QUALITATIVE DATA

3.1 NUCLEAR MAGNETIC RESONANCE

Sample Preparation: Dilute analyte to ~6 mg/mL inD2O containing TSP for 0 ppm reference and maleicacid as quantitative internal standard.

Instrument: 400 MHz NMR spectrometerParameters: Spectral width: at least containing -3 ppm through 13 ppm Pulse angle: 90o

Delay between pulses: 45 seconds

1HNMR: bk-DMBDB HCl; Lot# 0432924-23: D2O; 400MHz

7.5 7.0 6.5 6.0 5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0 0.5 0

323312111

7.7257.700

1

7.50

1

7.05 7.03

1

6.15 6.13

2

5.125

1

3.0 2.9

33

2.25 2.20 2.15 2.10

2

0.825

3

maleic acid HDO

TSP




3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY

Sample Preparation: Dilute analyte ~4 mg/mL in CHCl3 (1M NaOH extract)

Instrument: Agilent gas chromatograph operated in split mode with MS detectorColumn: DB-1 MS (or equivalent); 30m x 0.25 mm x 0.25 µmCarrier Gas: Helium at 1.0 mL/minTemperatures: Injector: 280oC MSD transfer line: 280oC

MS Source: 230oC MS Quad: 150oCOven program:

1) 100oC initial temperature for 1.0 min2) Ramp to 300oC at 12 oC/min3) Hold final temperature for 9.0 min

Injection Parameters: Split Ratio = 20:1, 1 µL injectedMS Parameters: Mass scan range: 30-550 amu Threshold: 150

Tune file: stune.u Acquisition mode: scanRetention Time: 9.373 min

EI Mass Spectrum: bk-DMBDB HCl; Lot# 0432924-23

m/z220200180160140120100806040

[x 1

05 ]In

tens

ity

2

4

42424242424242424242424242424242424242424242 56565656565656565656565656565656565656565656 6565656565656565656565656565656565656565656571717171717171717171717171717171717171717171

77777777777777777777777777777777777777777777

86868686868686868686868686868686868686868686

91919191919191919191919191919191919191919191 121121121121121121121121121121121121121121121121121121121121121121 135135135135135135135135135135135135135135135135135135135135135135 149149149149149149149149149149149149149149149149149149149149149149

m/z220200180160140120100806040

[x 1

04 ]In

tens

ity

1

2

3

30303030303030303030303030303030303030303030

3737373737373737373737373737373737373737373738383838383838383838383838383838383838383838

3939393939393939393939393939393939393939393941414141414141414141414141414141414141414141

42424242424242424242424242424242424242424242

44444444444444444444444444444444444444444444

5151515151515151515151515151515151515151515153535353535353535353535353535353535353535353

55555555555555555555555555555555555555555555

5656565656565656565656565656565656565656565663636363636363636363636363636363636363636363

65656565656565656565656565656565656565656565

71717171717171717171717171717171717171717171

7272727272727272727272727272727272727272727274747474747474747474747474747474747474747474

7777777777777777777777777777777777777777777777777777777777777777777777777777777777777777

84848484848484848484848484848484848484848484

86868686868686868686868686868686868686868686

87878787878787878787878787878787878787878787

91919191919191919191919191919191919191919191

92929292929292929292929292929292929292929292103103103103103103103103103103103103103103103103103103103103103103104104104104104104104104104104104104104104104104104104104104104104

105105105105105105105105105105105105105105105105105105105105105105

118118118118118118118118118118118118118118118118118118118118118118119119119119119119119119119119119119119119119119119119119119119119120120120120120120120120120120120120120120120120120120120120120120

121121121121121121121121121121121121121121121121121121121121121121

122122122122122122122122122122122122122122122122122122122122122122

131131131131131131131131131131131131131131131131131131131131131131133133133133133133133133133133133133133133133133133133133133133133

135135135135135135135135135135135135135135135135135135135135135135147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147148148148148148148148148148148148148148148148148148148148148148148

149149149149149149149149149149149149149149149149149149149149149149

150150150150150150150150150150150150150150150150150150150150150150160160160160160160160160160160160160160160160160160160160160160160

162162162162162162162162162162162162162162162162162162162162162162175175175175175175175175175175175175175175175175175175175175175175176176176176176176176176176176176176176176176176176176176176176176177177177177177177177177177177177177177177177177177177177177177177 178178178178178178178178178178178178178178178178178178178178178178

178178178178178178178178178178178178178178178178178178178178178178191191191191191191191191191191191191191191191191191191191191191191 204204204204204204204204204204204204204204204204204204204204204204

206206206206206206206206206206206206206206206206206206206206206206




3.3 INFRARED SPECTROSCOPY (FTIR)

Instrument: FTIR with diamond ATR attachment (1 bounce)Scan Parameters: Number of scans: 32

Number of background scans: 32Resolution: 4 cm-1

Sample gain: 8Aperture: 150

FTIR ATR (Diamond 1 Bounce): bk-DMBDB HCl; Lot# 0432924-23

Wavenumber (cm-1)1760 1680 1600 1520 1440 1360 1280 1200 1120 1040 960 880 800 720 640

%Tr

ansm

ittan

ce

80

85

90

413413413413413413413413413413413413413413413413413413413413413413

440440440440440440440440440440440440440440440440440440440440440440

517517517517517517517517517517517517517517517517517517517517517517

586586586586586586586586586586586586586586586586586586586586586586

652652652652652652652652652652652652652652652652652652652652652652

714714714714714714714714714714714714714714714714714714714714714714

742742742742742742742742742742742742742742742742742742742742742742

806806806806806806806806806806806806806806806806806806806806806806816816816816816816816816816816816816816816816816816816816816816816

877877877877877877877877877877877877877877877877877877877877877877887

887887887887887887887887887887887887887887887887887887887887887935

935935935935935935935935935935935935935935935935935935935935935

949949949949949949949949949949949949949949949949949949949949949949

1012101210121012101210121012101210121012101210121012101210121012101210121012101210121012

1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038

1103110311031103110311031103110311031103110311031103110311031103110311031103110311031103

11801180118011801180118011801180118011801180118011801180118011801180118011801180118011801219

121912191219121912191219121912191219121912191219121912191219121912191219121912191219

1254125412541254125412541254125412541254125412541254125412541254125412541254125412541254

1263126312631263126312631263126312631263126312631263126312631263126312631263126312631263

1306130613061306130613061306130613061306130613061306130613061306130613061306130613061306

1352135213521352135213521352135213521352135213521352135213521352135213521352135213521352

1396139613961396139613961396139613961396139613961396139613961396139613961396139613961396

1416141614161416141614161416141614161416141614161416141614161416141614161416141614161416

1456145614561456145614561456145614561456145614561456145614561456145614561456145614561456

14971497149714971497149714971497149714971497149714971497149714971497149714971497149714971506150615061506150615061506150615061506150615061506150615061506150615061506150615061506

1606160616061606160616061606160616061606160616061606160616061606160616061606160616061606

1672167216721672167216721672167216721672167216721672167216721672167216721672167216721672

Wavenumber (cm-1)4000 3500 3000 2500 2000 1500 1000

%Tr

ansm

ittan

ce

75

80

85

90

95

517517517517517517517517517517517517517517517517517517517517517517

742742742742742742742742742742742742742742742742742742742742742742935

935935935935935935935935935935935935935935935935935935935935935

1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038

1254125412541254125412541254125412541254125412541254125412541254125412541254125412541254

1263126312631263126312631263126312631263126312631263126312631263126312631263126312631263

1352135213521352135213521352135213521352135213521352135213521352135213521352135213521352

1456145614561456145614561456145614561456145614561456145614561456145614561456145614561456

1606160616061606160616061606160616061606160616061606160616061606160616061606160616061606

1672167216721672167216721672167216721672167216721672167216721672167216721672167216721672

2671267126712671267126712671267126712671267126712671267126712671267126712671267126712671

2729272927292729272927292729272927292729272927292729272927292729272927292729272927292729

2958295829582958295829582958295829582958295829582958295829582958295829582958295829582958




https://en.wikipedia.org/wiki/Dibutylone

http://forendex.southernforensic.org/index.php/detail/index/1168

4. ADDITIONAL RESOURCES

Wikipedia

Forendex

bk-DMBDB - SWGDRUG · bk-DMBDB The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material.

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