Success!

Failed to copy.

Benzene, 1-((4-(2-ethylbutyl)phenoxy)methyl)-3-methoxy-
125796-83-0 | DTXSID20154918

Searched by CAS-RN: Found 1 result for '125796-83-0'.

Image not found
Intrinsic Properties

Molecular Formula: C20H26O2

Average Mass: 298.426 g/mol

Monoisotopic Mass: 298.193280 g/mol

Structural Identifiers

IUPAC Name: 1-{[4-(2-Ethylbutyl)phenoxy]methyl}-3-methoxybenzene

SMILES: CCC(CC)CC1=CC=C(OCC2=CC(OC)=CC=C2)C=C1

InChI String: InChI=1S/C20H26O2/c1-4-16(5-2)13-17-9-11-19(12-10-17)22-15-18-7-6-8-20(14-18)21-3/h6-12,14,16H,4-5,13,15H2,1-3H3

InChIKey: VPUMMVXOYLQAID-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20154918 (accessed July 22, 2018), Benzene, 1-((4-(2-ethylbutyl)phenoxy)methyl)-3-methoxy-

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

-

5.87 (5)

-

5.85

-

4.96 to 6.79

-

Water Solubility

-

8.17e-07 (4)

-

5.06e-07

-

6.65e-08 to 2.19e-06

mol/L

Density

-

1.01 (2)

-

1.01

-

1.00 to 1.01

g/cm^3

Flash Point

-

167 (2)

-

167

-

148 to 187

°C

Melting Point

-

79.9 (4)

-

86.0

-

25.7 to 122

°C

Boiling Point

-

368 (5)

-

360

-

328 to 413

°C

Surface Tension

-

37.9 (2)

-

37.9

-

35.5 to 40.3

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.34e-06 (4)

-

1.27e-06

-

6.46e-07 to 2.17e-06

mmHg

Viscosity

-

22.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.60 (1)

- - - - -

Henry's Law

-

9.02e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

92.1 (1)

- - - -

cm^3

Molar Volume

-

297 (1)

- - - -

cm^3

Polarizability

-

36.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.87 (5)

5.85

4.96 to 6.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.79

Not Available

Not Available

NICEATM

4.96

Not Available

Available

ACD/Labs Consensus

5.85

Not Available

Not Available

ACD/Labs

6.64

Not Available

Not Available

OPERA

5.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.17e-07 (4)

5.06e-07

6.65e-08 to 2.19e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.65e-08 mol/L

Not Available

Not Available

NICEATM

4.76e-07 mol/L

Not Available

Available

OPERA

5.36e-07 mol/L

OPERA Model Report

Available

TEST

2.19e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.01 (2)

1.01

1.00 to 1.01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.00 g/cm^3

Not Available

Not Available

TEST

1.01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

167 (2)

167

148 to 187

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 °C

Not Available

Not Available

TEST

187 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

79.9 (4)

86.0

25.7 to 122

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

122 °C

Not Available

Not Available

NICEATM

25.7 °C

Not Available

Available

OPERA

116 °C

OPERA Model Report

Available

TEST

55.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (5)

360

328 to 413

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

381 °C

Not Available

Not Available

NICEATM

328 °C

Not Available

Available

ACD/Labs

413 °C

Not Available

Not Available

TEST

360 °C

TEST Report

Not Available

OPERA

360 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.9 (2)

37.9

35.5 to 40.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.5 dyn/cm

Not Available

Not Available

TEST

40.3 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

1.34e-06 (4)

1.27e-06

6.46e-07 to 2.17e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17e-06 mmHg

Not Available

Available

ACD/Labs

1.15e-06 mmHg

Not Available

Not Available

TEST

1.40e-06 mmHg

TEST Report

Not Available

OPERA

6.46e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

22.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

22.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.60

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.02e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.02e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

297 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9880 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.57 (1)

- - - -

days

Bioconcentration Factor

-

443 (3)

-

514

-

262 to 553

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9880 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9880 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.57 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

443 (3)

514

262 to 553

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

514

Not Available

Available

TEST

262

TEST Report

Not Available

OPERA

553

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-((4-(2-ethylbutyl)phenoxy)methyl)-3-methoxy-
1-{[4-(2-Ethylbutyl)phenoxy]methyl}-3-methoxybenzene
Benzene, 1-[[4-(2-ethylbutyl)phenoxy]methyl]-3-methoxy-
125796-83-0 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound