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4-(4-methoxyphenyl)cyclohexanone
5309-16-0 | DTXSID10450451

Searched by Approved Name: Found 1 result for '4-(4-METHOXYPHENYL)CYCLOHEXANONE'.

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Intrinsic Properties

Molecular Formula: C13H16O2

Average Mass: 204.269 g/mol

Monoisotopic Mass: 204.115030 g/mol

Structural Identifiers

IUPAC Name: 4-(4-Methoxyphenyl)cyclohexan-1-one

SMILES: COC1=CC=C(C=C1)C1CCC(=O)CC1

InChI String: InChI=1S/C13H16O2/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-5,8-10H,2-3,6-7H2,1H3

InChIKey: ZMMQLFXRGHSTSW-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/DTXSID10450451 (accessed April 24, 2018), 4-(4-methoxyphenyl)cyclohexanone

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.54 (4)

-

2.51

-

2.33 to 2.80

-

Water Solubility

-

1.57e-03 (3)

-

1.05e-03

-

7.36e-04 to 2.92e-03

mol/L

Density

-

1.07 (2)

-

1.07

-

1.06 to 1.07

g/cm^3

Flash Point

-

147 (2)

-

147

-

145 to 150

°C

Melting Point

-

68.0 (3)

-

73.1

-

56.9 to 74.1

°C

Boiling Point

-

311 (4)

-

308

-

291 to 336

°C

Surface Tension

-

39.7 (2)

-

39.7

-

38.6 to 40.7

dyn/cm

Thermal Conductivity

-

141 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.26e-03 (4)

-

1.97e-04

-

1.18e-04 to 4.55e-03

mmHg

Viscosity

-

13.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.42 (1)

- - - - -

Henry's Law

-

1.85e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

58.9 (1)

- - - -

cm^3

Molar Volume

-

191 (1)

- - - -

cm^3

Polarizability

-

23.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.54 (4)

2.51

2.33 to 2.80

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.65

Not Available

Available

ACD/Labs Consensus

2.33

Not Available

Not Available

ACD/Labs

2.36

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.57e-03 (3)

1.05e-03

7.36e-04 to 2.92e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.05e-03 mol/L

Not Available

Available

TEST

2.92e-03 mol/L

TEST Report

Not Available

OPERA

7.36e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.06 to 1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

147 (2)

147

145 to 150

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

150 °C

Not Available

Not Available

TEST

145 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

68.0 (3)

73.1

56.9 to 74.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

74.1 °C

Not Available

Available

TEST

73.1 °C

TEST Report

Not Available

OPERA

56.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

311 (4)

308

291 to 336

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

311 °C

Not Available

Available

ACD/Labs

336 °C

Not Available

Not Available

TEST

306 °C

TEST Report

Not Available

OPERA

291 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.7 (2)

39.7

38.6 to 40.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.6 dyn/cm

Not Available

Not Available

TEST

40.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

141 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.26e-03 (4)

1.97e-04

1.18e-04 to 4.55e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.55e-03 mmHg

Not Available

Available

ACD/Labs

1.18e-04 mmHg

Not Available

Not Available

TEST

1.20e-04 mmHg

TEST Report

Not Available

OPERA

2.74e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

13.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

13.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.85e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-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

58.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

191 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

390 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.23e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.01e-01 (1)

- - - -

days

Bioconcentration Factor

-

40.6 (3)

-

28.7

-

26.2 to 66.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

390 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

390 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.23e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.23e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.01e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.01e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

40.6 (3)

28.7

26.2 to 66.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

66.9

Not Available

Available

TEST

28.7

TEST Report

Not Available

OPERA

26.2

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-(4-methoxyphenyl)cyclohexanone
4-(4-Methoxyphenyl)cyclohexan-1-one
Cyclohexanone, 4-(4-methoxyphenyl)-
5309-16-0 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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