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2,3-Diethyl-1,3-butadiene
16356-05-1 | DTXSID10167618

Searched by CAS-RN: Found 1 result for '16356-05-1'.

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Intrinsic Properties

Molecular Formula: C8H14

Average Mass: 110.2 g/mol

Monoisotopic Mass: 110.109550 g/mol

Structural Identifiers

IUPAC Name: 3,4-Dimethylidenehexane

SMILES: CCC(=C)C(=C)CC

InChI String: InChI=1S/C8H14/c1-5-7(3)8(4)6-2/h3-6H2,1-2H3

InChIKey: OAOZZYBUAWEDRA-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/DTXSID10167618 (accessed May 21, 2018), 2,3-Diethyl-1,3-butadiene

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

-

3.59 (5)

-

3.74

-

2.61 to 4.11

-

Water Solubility

-

2.05e-04 (4)

-

1.59e-04

-

5.96e-05 to 4.44e-04

mol/L

Density

-

7.38e-01 (2)

-

7.38e-01

-

7.33e-01 to 7.44e-01

g/cm^3

Flash Point

-

14.6 (2)

-

14.6

-

13.5 to 15.7

°C

Melting Point

-

-87.0 (4)

-

-90.5

-

-93.3 to -73.6

°C

Boiling Point

-

115 (5)

-

113

-

103 to 125

°C

Surface Tension

-

22.2 (2)

-

22.2

-

20.7 to 23.8

dyn/cm

Thermal Conductivity

-

124 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

24.8 (4)

-

23.4

-

15.3 to 36.9

mmHg

Viscosity

-

4.45e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.01 (1)

- - - - -

Henry's Law

-

4.17e-02 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.42 (1)

- - - - -

Molar Refractivity

-

38.2 (1)

- - - -

cm^3

Molar Volume

-

150 (1)

- - - -

cm^3

Polarizability

-

15.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.59 (5)

3.74

2.61 to 4.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.11

Not Available

Not Available

NICEATM

3.74

Not Available

Available

ACD/Labs Consensus

3.45

Not Available

Not Available

ACD/Labs

4.03

Not Available

Not Available

OPERA

2.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.05e-04 (4)

1.59e-04

5.96e-05 to 4.44e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.85e-05 mol/L

Not Available

Not Available

NICEATM

5.96e-05 mol/L

Not Available

Available

OPERA

2.30e-04 mol/L

OPERA Model Report

Available

TEST

4.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.38e-01 (2)

7.38e-01

7.33e-01 to 7.44e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.33e-01 g/cm^3

Not Available

Not Available

TEST

7.44e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

14.6 (2)

14.6

13.5 to 15.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.7 °C

Not Available

Not Available

TEST

13.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-87.0 (4)

-90.5

-93.3 to -73.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-89.0 °C

Not Available

Not Available

NICEATM

-92.0 °C

Not Available

Available

TEST

-73.6 °C

TEST Report

Not Available

OPERA

-93.3 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

115 (5)

113

103 to 125

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

103 °C

Not Available

Not Available

NICEATM

111 °C

Not Available

Available

ACD/Labs

125 °C

Not Available

Not Available

TEST

113 °C

TEST Report

Not Available

OPERA

121 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

22.2 (2)

22.2

20.7 to 23.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.7 dyn/cm

Not Available

Not Available

TEST

23.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

124 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

124 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

24.8 (4)

23.4

15.3 to 36.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

21.5 mmHg

Not Available

Available

ACD/Labs

15.3 mmHg

Not Available

Not Available

TEST

36.9 mmHg

TEST Report

Not Available

OPERA

25.3 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.45e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.45e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.01

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.17e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17e-02 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

38.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

272 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.02e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.03 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.11 (1)

- - - -

days

Bioconcentration Factor

-

257 (3)

-

286

-

122 to 363

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

272 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

272 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.02e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.03 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.11 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

257 (3)

286

122 to 363

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

363

Not Available

Available

TEST

122

TEST Report

Not Available

OPERA

286

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,3-Diethyl-1,3-butadiene
3,4-Dimethylidenehexane
Hexane, 3,4-bis(methylene)-
16356-05-1 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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