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Denatonium benzoate
3734-33-6 | DTXSID8034376

Searched by Approved Name: Found 1 result for 'Denatonium benzoate'.

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Intrinsic Properties

Molecular Formula: C28H34N2O3

Average Mass: 446.591 g/mol

Monoisotopic Mass: 446.256943 g/mol

Structural Identifiers

IUPAC Name: N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium benzoate

SMILES: [O-]C(=O)C1=CC=CC=C1.CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1

InChI String: InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID8034376 (accessed April 24, 2018), Denatonium benzoate

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.13 (4)

-

1.81e-01

-

-0.710 to 4.88

-

Water Solubility

-

2.97e-03 (2)

-

2.97e-03

-

6.09e-06 to 5.94e-03

mol/L

Melting Point

166 (2)

148 (3)

166

158

163 to 168

122 to 164

°C

Boiling Point

-

340 (2)

-

340

-

310 to 369

°C

Vapor Pressure

-

8.00e-08 (2)

-

8.00e-08

-

2.15e-08 to 1.38e-07

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

2.24e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.13 (4)

1.81e-01

-0.710 to 4.88

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.76e-01

Not Available

Available

ACD/Labs Consensus

-0.710

Not Available

Not Available

ACD/Labs

8.50e-02

Not Available

Not Available

OPERA

4.88

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.97e-03 (2)

2.97e-03

6.09e-06 to 5.94e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.94e-03 mol/L

Not Available

Available

OPERA

6.09e-06 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental

166 (2)

166

163 to 168

Predicted

148 (3)

158

122 to 164

Experimental

Source

Result

TCI

163 °C

PhysPropNCCT

168 °C

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

158 °C

Not Available

Available

TEST

122 °C

TEST Report

Not Available

OPERA

164 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

340 (2)

340

310 to 369

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

310 °C

Not Available

Available

OPERA

369 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.00e-08 (2)

8.00e-08

2.15e-08 to 1.38e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.38e-07 mmHg

Not Available

Available

OPERA

2.15e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.24e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

868 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.43e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.43 (1)

- - - -

days

Bioconcentration Factor

-

273 (2)

-

273

-

223 to 322

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

868 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

868 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.43 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

273 (2)

273

223 to 322

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

322

Not Available

Available

OPERA

223

OPERA Model Report

Available

Found 30 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Denatonium benzoate
N-Benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium benzoate
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl- benzoate (1:1)
3734-33-6 Active CAS-RN
Benzyl diethyl ((2,6-xylylcarbamoyl)methyl) ammonium benzoate
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate
Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate
Anispray
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1)
Benzoate de denatonium
BENZOATE, BENZENEMETHANAMINIUM,N-[2-[(2,6-DIMETHYLPHENYL)AMINO]-2-OXOETHYL]-N,N-DIETHYL-,
benzoato de denatonio
BENZYL-DIAETHYL-((N-(2,6-XYLYL)-CARBAMOYL)-METHYL-AMMONIUM-BENZOAT
BENZYLDIETHYL[(2,6-XYLYLCARBAMOYL)METHYL]AMMONIUM BENZOATE
Denatoniumbenzoat
Lignocaine benzyl benzoate
N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethanaminium benzoate
N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate
NSC 157658
Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate
Caswell No. 083BB
EINECS 223-095-2
EPA Pesticide Chemical Code 009106
Lidocaine benzyl benzoate
Aversion
Denatonii benzoas
UNII-M5BA6GAF1O FDA Registry Number
Bitterant-b
Bitterant+Plus
Bitrex
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

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1603rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.94e-07

3.21e-05

Ages 12-19

5.07e-07

6.38e-05

Ages 20-65

5.82e-07

5.35e-05

Ages 65+

3.61e-07

5.26e-05

BMI > 30

3.60e-07

4.77e-05

BMI < 30

4.60e-07

7.05e-05

Repro. Age Females

7.50e-07

8.55e-05

Females

5.94e-07

8.32e-05

Males

2.13e-07

2.28e-05

Total

3.59e-07

4.23e-05

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Executive Summary

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