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(2-Methylallyloxy)benzene
5820-22-4 | DTXSID40206948

Searched by CAS-RN: Found 1 result for '5820-22-4'.

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Intrinsic Properties

Molecular Formula: C10H12O

Average Mass: 148.205 g/mol

Monoisotopic Mass: 148.088815 g/mol

Structural Identifiers

IUPAC Name: [(2-Methylprop-2-en-1-yl)oxy]benzene

SMILES: CC(=C)COC1=CC=CC=C1

InChI String: InChI=1S/C10H12O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

InChIKey: LECDNXOCIPRJNJ-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/DTXSID40206948 (accessed July 22, 2018), (2-Methylallyloxy)benzene

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

-

3.16 (5)

-

2.97

-

2.93 to 3.49

-

Water Solubility

-

4.87e-03 (4)

-

2.48e-03

-

2.91e-04 to 1.42e-02

mol/L

Density

-

9.44e-01 (1)

- - - -

g/cm^3

Flash Point

-

72.0 (2)

-

72.0

-

65.6 to 78.5

°C

Melting Point

-

-3.10 (4)

-

-4.25

-

-16.0 to 12.1

°C

Boiling Point

204 (2)

199 (5)

204

201

204

175 to 219

°C

Surface Tension

-

33.3 (1)

- - - -

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.34e-01 (4)

-

3.75e-01

-

2.49e-01 to 1.54

mmHg

Viscosity

-

1.72 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.98 (1)

- - - - -

Henry's Law

-

4.26e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.16 (5)

2.97

2.93 to 3.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.47

Not Available

Not Available

NICEATM

2.93

Not Available

Available

ACD/Labs Consensus

2.97

Not Available

Not Available

ACD/Labs

3.49

Not Available

Not Available

OPERA

2.95

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.87e-03 (4)

2.48e-03

2.91e-04 to 1.42e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.70e-04 mol/L

Not Available

Not Available

NICEATM

2.91e-04 mol/L

Not Available

Available

OPERA

4.39e-03 mol/L

OPERA Model Report

Available

TEST

1.42e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.44e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.44e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

72.0 (2)

72.0

65.6 to 78.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.6 °C

Not Available

Not Available

TEST

78.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-3.10 (4)

-4.25

-16.0 to 12.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-16.0 °C

Not Available

Not Available

NICEATM

12.1 °C

Not Available

Available

OPERA

-4.57 °C

OPERA Model Report

Available

TEST

-3.93 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

204 (2)

204

204

Predicted

199 (5)

201

175 to 219

Experimental

Source

Result

Alfa Aesar

204 °C

Alfa Aesar

204 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

205 °C

Not Available

Not Available

NICEATM

193 °C

Not Available

Available

ACD/Labs

175 °C

Not Available

Not Available

OPERA

219 °C

OPERA Model Report

Available

TEST

201 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

33.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.34e-01 (4)

3.75e-01

2.49e-01 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.49e-01 mmHg

Not Available

Available

ACD/Labs

1.54 mmHg

Not Available

Not Available

OPERA

4.89e-01 mmHg

OPERA Model Report

Available

TEST

2.61e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.72 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.26e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.26e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1720 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.86 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

983 (3)

-

167

-

37.6 to 2740

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1720 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1720 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.86 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

983 (3)

167

37.6 to 2740

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2740

Not Available

Available

OPERA

167

OPERA Model Report

Available

TEST

37.6

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(2-Methylallyloxy)benzene
[(2-Methylprop-2-en-1-yl)oxy]benzene
Benzene, [(2-methyl-2-propen-1-yl)oxy]-
5820-22-4 Active CAS-RN
EINECS 227-393-3
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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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