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(1E)-1-(4-Methoxyphenyl)-1-penten-3-one
82297-64-1 | DTXSID00231670

Searched by CAS-RN: Found 1 result for '82297-64-1'.

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Intrinsic Properties

Molecular Formula: C12H14O2

Average Mass: 190.242 g/mol

Monoisotopic Mass: 190.099380 g/mol

Structural Identifiers

IUPAC Name: 1-(4-Methoxyphenyl)pent-1-en-3-one

SMILES: CCC(=O)\C=C\C1=CC=C(OC)C=C1

InChI String: InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+

InChIKey: SLDQOBRACOQXGE-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/DTXSID00231670 (accessed June 21, 2018), (1E)-1-(4-Methoxyphenyl)-1-penten-3-one

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

-

2.62 (5)

-

2.61

-

2.52 to 2.79

-

Water Solubility

-

1.38e-02 (4)

-

3.95e-03

-

1.52e-03 to 4.59e-02

mol/L

Density

-

1.04 (2)

-

1.04

-

1.03 to 1.06

g/cm^3

Flash Point

-

145 (2)

-

145

-

139 to 151

°C

Melting Point

-

49.2 (4)

-

58.4

-

16.9 to 62.8

°C

Boiling Point

-

296 (5)

-

288

-

272 to 333

°C

Surface Tension

-

36.9 (2)

-

36.9

-

35.8 to 37.9

dyn/cm

Vapor Pressure

-

1.66e-03 (4)

-

1.29e-03

-

1.15e-04 to 3.97e-03

mmHg

LogKoa: Octanol-Air

-

6.75 (1)

- - - - -

Henry's Law

-

3.64e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

58.1 (1)

- - - -

cm^3

Molar Volume

-

185 (1)

- - - -

cm^3

Polarizability

-

23.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.62 (5)

2.61

2.52 to 2.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.61

Not Available

Not Available

NICEATM

2.79

Not Available

Available

ACD/Labs Consensus

2.55

Not Available

Not Available

ACD/Labs

2.65

Not Available

Not Available

OPERA

2.52

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.38e-02 (4)

3.95e-03

1.52e-03 to 4.59e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.52e-03 mol/L

Not Available

Not Available

NICEATM

4.59e-02 mol/L

Not Available

Available

OPERA

6.38e-03 mol/L

OPERA Model Report

Available

TEST

1.52e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.03 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.03 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

145 (2)

145

139 to 151

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 °C

Not Available

Not Available

TEST

139 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

49.2 (4)

58.4

16.9 to 62.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

55.5 °C

Not Available

Not Available

NICEATM

61.4 °C

Not Available

Available

OPERA

16.9 °C

OPERA Model Report

Available

TEST

62.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

296 (5)

288

272 to 333

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

286 °C

Not Available

Not Available

NICEATM

299 °C

Not Available

Available

ACD/Labs

333 °C

Not Available

Not Available

OPERA

272 °C

OPERA Model Report

Available

TEST

288 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.9 (2)

36.9

35.8 to 37.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 dyn/cm

Not Available

Not Available

TEST

37.9 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.66e-03 (4)

1.29e-03

1.15e-04 to 3.97e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.15e-04 mmHg

Not Available

Available

ACD/Labs

1.39e-04 mmHg

Not Available

Not Available

OPERA

3.97e-03 mmHg

OPERA Model Report

Available

TEST

2.43e-03 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.75

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.64e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.64e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

185 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

185 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

194 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.04e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.84 (3)

-

7.67

-

6.82 to 12.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

194 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

194 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.38e-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

2.04e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.84 (3)

7.67

6.82 to 12.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.67

Not Available

Available

OPERA

12.0

OPERA Model Report

Available

TEST

6.82

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(1E)-1-(4-Methoxyphenyl)-1-penten-3-one
1-(4-Methoxyphenyl)pent-1-en-3-one
1-Penten-3-one, 1-(4-methoxyphenyl)-
82297-64-1 Active CAS-RN
1-​Penten-​3-​one, 1-​(4-​methoxyphenyl)​-​, (1E)​-
1-Penten-3-one, 1-(4-methoxyphenyl)-, (E)-
1-(p-Methoxyphenyl)-1-penten-3-one
UNII-U0ZZO1ACOR
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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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