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2,6-Di-tert-butyl-4-(ethylaminomethyl)phenol hydrochloride
141545-89-3 | DTXSID30161759

Searched by CAS-RN: Found 1 result for '141545-89-3'.

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Intrinsic Properties

Molecular Formula: C17H30ClNO

Average Mass: 299.88 g/mol

Monoisotopic Mass: 299.201592 g/mol

Structural Identifiers

IUPAC Name: 2,6-Di-tert-butyl-4-[(ethylamino)methyl]phenol--hydrogen chloride (1/1)

SMILES: Cl.CCNCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI String: InChI=1S/C17H29NO.ClH/c1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7;/h9-10,18-19H,8,11H2,1-7H3;1H

InChIKey: SIWZKGFBUXQFDK-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/DTXSID30161759 (accessed June 21, 2018), 2,6-Di-tert-butyl-4-(ethylaminomethyl)phenol hydrochloride

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.27 (4)

-

4.50

-

3.39 to 4.69

-

Water Solubility

-

4.36e-03 (3)

-

1.45e-04

-

2.75e-05 to 1.29e-02

mol/L

Density

-

9.26e-01 (2)

-

9.26e-01

-

9.09e-01 to 9.43e-01

g/cm^3

Flash Point

-

79.9 (2)

-

79.9

-

14.3 to 146

°C

Melting Point

-

112 (3)

-

92.5

-

75.8 to 167

°C

Boiling Point

-

295 (4)

-

290

-

283 to 316

°C

Surface Tension

-

31.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

131 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.94e-05 (4)

-

4.76e-05

-

3.60e-07 to 2.22e-04

mmHg

LogKoa: Octanol-Air

-

8.39 (1)

- - - - -

Henry's Law

-

3.22e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

82.7 (1)

- - - -

cm^3

Molar Volume

-

279 (1)

- - - -

cm^3

Polarizability

-

32.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.27 (4)

4.50

3.39 to 4.69

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.39

Not Available

Available

ACD/Labs Consensus

4.61

Not Available

Not Available

ACD/Labs

4.69

Not Available

Not Available

OPERA

4.39

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.36e-03 (3)

1.45e-04

2.75e-05 to 1.29e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.29e-02 mol/L

Not Available

Available

OPERA

1.45e-04 mol/L

OPERA Model Report

Available

TEST

2.75e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.26e-01 (2)

9.26e-01

9.09e-01 to 9.43e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.43e-01 g/cm^3

Not Available

Not Available

TEST

9.09e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

79.9 (2)

79.9

14.3 to 146

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.3 °C

Not Available

Not Available

TEST

146 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

112 (3)

92.5

75.8 to 167

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

92.5 °C

Not Available

Available

OPERA

167 °C

OPERA Model Report

Available

TEST

75.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

295 (4)

290

283 to 316

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

293 °C

Not Available

Available

ACD/Labs

316 °C

Not Available

Not Available

OPERA

286 °C

OPERA Model Report

Available

TEST

283 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.7 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

131 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.94e-05 (4)

4.76e-05

3.60e-07 to 2.22e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.60e-07 mmHg

Not Available

Available

ACD/Labs

2.22e-04 mmHg

Not Available

Not Available

OPERA

6.76e-06 mmHg

OPERA Model Report

Available

TEST

8.85e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.39

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.22e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

82.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

82.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

279 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

279 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4380 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.08 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.33 (1)

- - - -

days

Bioconcentration Factor

-

1490 (3)

-

649

-

603 to 3220

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4380 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4380 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.08 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1490 (3)

649

603 to 3220

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3220

Not Available

Available

OPERA

649

OPERA Model Report

Available

TEST

603

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,6-Di-tert-butyl-4-(ethylaminomethyl)phenol hydrochloride
2,6-Di-tert-butyl-4-[(ethylamino)methyl]phenol--hydrogen chloride (1/1)
Phenol, 2,6-bis(1,1-dimethylethyl)-4-[(ethylamino)methyl]-, hydrochloride (1:1)
141545-89-3 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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