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Diethylbutylamine
4444-68-2 | DTXSID9025039

Searched by CAS-RN: Found 1 result for '4444-68-2'.

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Intrinsic Properties

Molecular Formula: C8H19N

Average Mass: 129.247 g/mol

Monoisotopic Mass: 129.151750 g/mol

Structural Identifiers

IUPAC Name: N,N-Diethylbutan-1-amine

SMILES: CCCCN(CC)CC

InChI String: InChI=1S/C8H19N/c1-4-7-8-9(5-2)6-3/h4-8H2,1-3H3

InChIKey: ORSUTASIQKBEFU-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/DTXSID9025039 (accessed April 22, 2018), Diethylbutylamine

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

-

2.63 (5)

-

2.69

-

2.48 to 2.79

-

Water Solubility

-

7.37e-02 (4)

-

4.91e-02

-

1.29e-02 to 1.84e-01

mol/L

Density

-

7.77e-01 (2)

-

7.77e-01

-

0.77 to 7.84e-01

g/cm^3

Flash Point

-

29.0 (2)

-

29.0

-

26.8 to 31.2

°C

Melting Point

-

-75.9 (4)

-

-78.3

-

-101 to -45.7

°C

Boiling Point

-

144 (5)

-

142

-

141 to 149

°C

Surface Tension

-

23.7 (2)

-

23.7

-

22.2 to 25.2

dyn/cm

Thermal Conductivity

-

127 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.31 (4)

-

5.68

-

2.25 to 11.6

mmHg

Viscosity

-

8.55e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.73 (1)

- - - - -

Henry's Law

-

2.74e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.42 (1)

- - - - -

Molar Refractivity

-

42.8 (1)

- - - -

cm^3

Molar Volume

-

168 (1)

- - - -

cm^3

Polarizability

-

17.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.63 (5)

2.69

2.48 to 2.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.49

Not Available

Not Available

NICEATM

2.79

Not Available

Available

ACD/Labs Consensus

2.69

Not Available

Not Available

ACD/Labs

2.72

Not Available

Not Available

OPERA

2.48

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.37e-02 (4)

4.91e-02

1.29e-02 to 1.84e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.41e-02 mol/L

Not Available

Not Available

NICEATM

4.40e-02 mol/L

Not Available

Available

OPERA

1.29e-02 mol/L

OPERA Model Report

Available

TEST

1.84e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.77e-01 (2)

7.77e-01

0.77 to 7.84e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.77 g/cm^3

Not Available

Not Available

TEST

7.84e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

29.0 (2)

29.0

26.8 to 31.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.8 °C

Not Available

Not Available

TEST

31.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-75.9 (4)

-78.3

-101 to -45.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-45.7 °C

Not Available

Not Available

NICEATM

-101 °C

Not Available

Available

OPERA

-76.3 °C

OPERA Model Report

Available

TEST

-80.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

144 (5)

142

141 to 149

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

142 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

ACD/Labs

141 °C

Not Available

Not Available

OPERA

146 °C

OPERA Model Report

Available

TEST

141 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

23.7 (2)

23.7

22.2 to 25.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.2 dyn/cm

Not Available

Not Available

TEST

22.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

127 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.31 (4)

5.68

2.25 to 11.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.25 mmHg

Not Available

Available

ACD/Labs

5.98 mmHg

Not Available

Not Available

OPERA

11.6 mmHg

OPERA Model Report

Available

TEST

5.37 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.55e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.55e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.73

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.74e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.74e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

42.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

168 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

105 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.36e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.29 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.61 (1)

- - - -

days

Bioconcentration Factor

-

12.4 (3)

-

13.7

-

6.99 to 16.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

105 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.36e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.29 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.61 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

12.4 (3)

13.7

6.99 to 16.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.99

Not Available

Available

OPERA

16.6

OPERA Model Report

Available

TEST

13.7

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Diethylbutylamine
N,N-Diethylbutan-1-amine
1-Butanamine, N,N-diethyl-
4444-68-2 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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Executive Summary

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