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Hexyl sulfoxide
2180-20-3 | DTXSID00176214

Searched by CAS-RN: Found 1 result for '2180-20-3'.

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Intrinsic Properties

Molecular Formula: C12H26OS

Average Mass: 218.4 g/mol

Monoisotopic Mass: 218.170437 g/mol

Structural Identifiers

IUPAC Name: 1-(Hexane-1-sulfinyl)hexane

SMILES: CCCCCCS(=O)CCCCCC

InChI String: InChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey: DLEXINLCPPEMMI-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/DTXSID00176214 (accessed April 26, 2018), Hexyl sulfoxide

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

-

3.60 (5)

-

3.96

-

2.25 to 4.07

-

Water Solubility

-

1.53e-03 (4)

-

1.30e-03

-

1.14e-04 to 3.40e-03

mol/L

Density

-

9.09e-01 (1)

- - - -

g/cm^3

Flash Point

-

160 (2)

-

160

-

159 to 160

°C

Melting Point

-

57.1 (4)

-

55.3

-

42.8 to 75.1

°C

Boiling Point

-

293 (5)

-

296

-

257 to 341

°C

Vapor Pressure

-

3.38e-03 (4)

-

3.01e-04

-

6.28e-06 to 1.29e-02

mmHg

Viscosity

-

5.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.49 (1)

- - - - -

Henry's Law

-

4.69e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.60 (5)

3.96

2.25 to 4.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.69

Not Available

Not Available

NICEATM

2.25

Not Available

Available

ACD/Labs Consensus

4.07

Not Available

Not Available

ACD/Labs

3.96

Not Available

Not Available

OPERA

4.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.53e-03 (4)

1.30e-03

1.14e-04 to 3.40e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14e-04 mol/L

Not Available

Not Available

NICEATM

1.16e-04 mol/L

Not Available

Available

OPERA

3.40e-03 mol/L

OPERA Model Report

Available

TEST

2.48e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.09e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

160 (2)

160

159 to 160

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 °C

Not Available

Not Available

TEST

159 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

57.1 (4)

55.3

42.8 to 75.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

60.4 °C

Not Available

Not Available

NICEATM

75.1 °C

Not Available

Available

OPERA

42.8 °C

OPERA Model Report

Available

TEST

50.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

293 (5)

296

257 to 341

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

313 °C

Not Available

Not Available

NICEATM

296 °C

Not Available

Available

ACD/Labs

341 °C

Not Available

Not Available

OPERA

259 °C

OPERA Model Report

Available

TEST

257 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.38e-03 (4)

3.01e-04

6.28e-06 to 1.29e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.28e-06 mmHg

Not Available

Available

ACD/Labs

1.64e-04 mmHg

Not Available

Not Available

OPERA

1.29e-02 mmHg

OPERA Model Report

Available

TEST

4.38e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.69e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.69e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1650 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.60e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.99 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.51 (1)

- - - -

days

Bioconcentration Factor

-

16.2 (3)

-

14.5

-

10.6 to 23.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1650 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1650 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.60e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.99 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.2 (3)

14.5

10.6 to 23.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.6

Not Available

Available

OPERA

14.5

OPERA Model Report

Available

TEST

23.4

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexyl sulfoxide
1-(Hexane-1-sulfinyl)hexane
Hexane, 1,1'-sulfinylbis-
2180-20-3 Active CAS-RN
4-01-00-01706 Beilstein Registry Number
BRN 1762083
Dihexyl sulfoxide
Di-n-hexyl sulfoxide
Hexane, 1,1'-sulfinylbis-
Di-n-hexyl sulfoxid
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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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