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Benzyl ethyl ether
539-30-0 | DTXSID4060230

Searched by CAS-RN: Found 1 result for '539-30-0'.

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Intrinsic Properties

Molecular Formula: C9H12O

Average Mass: 136.194 g/mol

Monoisotopic Mass: 136.088815 g/mol

Structural Identifiers

IUPAC Name: (Ethoxymethyl)benzene

SMILES: CCOCC1=CC=CC=C1

InChI String: InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey: AXPZDYVDTMMLNB-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/DTXSID4060230 (accessed May 25, 2018), Benzyl ethyl ether

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.16 (1)

2.28 (5)

-

2.27

2.16

1.99 to 2.49

-

Water Solubility

-

2.71e-02 (4)

-

2.79e-02

-

9.12e-03 to 4.35e-02

mol/L

Density

-

9.42e-01 (2)

-

9.42e-01

-

9.38e-01 to 9.46e-01

g/cm^3

Flash Point

-

58.2 (2)

-

58.2

-

52.9 to 63.5

°C

Melting Point

-

-25.1 (4)

-

-17.6

-

-53.2 to -11.9

°C

Boiling Point

186 (1)

187 (5)

-

189

186

181 to 192

°C

Surface Tension

-

32.1 (2)

-

32.1

-

31.3 to 32.9

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

9.25e-01 (1)

1.25 (4)

-

9.54e-01

9.25e-01

7.81e-01 to 2.33

mmHg

Viscosity

-

1.69 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.43 (1)

- - - - -

Henry's Law

-

9.78e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

42.2 (1)

- - - -

cm^3

Molar Volume

-

145 (1)

- - - -

cm^3

Polarizability

-

16.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.16 (1)

-

2.16

Predicted

2.28 (5)

2.27

1.99 to 2.49

Experimental

Source

Result

PhysPropNCCT

2.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.27

Not Available

Not Available

NICEATM

1.99

Not Available

Available

ACD/Labs Consensus

2.44

Not Available

Not Available

ACD/Labs

2.49

Not Available

Not Available

OPERA

2.21

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.71e-02 (4)

2.79e-02

9.12e-03 to 4.35e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.12e-03 mol/L

Not Available

Not Available

NICEATM

4.35e-02 mol/L

Not Available

Available

OPERA

2.55e-02 mol/L

OPERA Model Report

Available

TEST

3.03e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.42e-01 (2)

9.42e-01

9.38e-01 to 9.46e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.38e-01 g/cm^3

Not Available

Not Available

TEST

9.46e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

58.2 (2)

58.2

52.9 to 63.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.9 °C

Not Available

Not Available

TEST

63.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-25.1 (4)

-17.6

-53.2 to -11.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-17.6 °C

Not Available

Not Available

NICEATM

-53.2 °C

Not Available

Available

OPERA

-17.6 °C

OPERA Model Report

Available

TEST

-11.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

186 (1)

-

186

Predicted

187 (5)

189

181 to 192

Experimental

Source

Result

PhysPropNCCT

186 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

181 °C

Not Available

Available

ACD/Labs

185 °C

Not Available

Not Available

OPERA

190 °C

OPERA Model Report

Available

TEST

189 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.1 (2)

32.1

31.3 to 32.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.3 dyn/cm

Not Available

Not Available

TEST

32.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

9.25e-01 (1)

-

9.25e-01

Predicted

1.25 (4)

9.54e-01

7.81e-01 to 2.33

Experimental

Source

Result

PhysPropNCCT

9.25e-01 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.33 mmHg

Not Available

Available

ACD/Labs

9.76e-01 mmHg

Not Available

Not Available

OPERA

7.81e-01 mmHg

OPERA Model Report

Available

TEST

9.31e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.69 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.78e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.78e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

42.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

53.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.71e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.20e-01 (1)

- - - -

days

Bioconcentration Factor

-

43.5 (3)

-

13.7

-

10.2 to 107

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

53.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

53.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.71e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.20e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.20e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

43.5 (3)

13.7

10.2 to 107

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

107

Not Available

Available

OPERA

13.7

OPERA Model Report

Available

TEST

10.2

TEST Report

Not Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzyl ethyl ether
(Ethoxymethyl)benzene
Benzene, (ethoxymethyl)-
539-30-0 Active CAS-RN
Benzyl ethyl oxide
EINECS 208-714-6
Ether, benzyl ethyl
(Ethoxymethyl)benzene
Ethyl benzyl ether
FEMA No. 2144
NSC 8066
UNII-5Y0D90XR7K FDA Registry Number
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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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