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2-Propanone, 1-phenoxy-
621-87-4 | DTXSID3060740

Searched by CAS-RN: Found 1 result for '621-87-4'.

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Intrinsic Properties

Molecular Formula: C9H10O2

Average Mass: 150.177 g/mol

Monoisotopic Mass: 150.068080 g/mol

Structural Identifiers

IUPAC Name: 1-Phenoxypropan-2-one

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

InChI String: InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey: QWAVNXZAQASOML-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/DTXSID3060740 (accessed July 22, 2018), 2-Propanone, 1-phenoxy-

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

1.04 (1)

1.22 (5)

-

1.28

1.04

8.49e-01 to 1.51

-

Water Solubility

-

3.94e-02 (4)

-

4.12e-02

-

1.02e-02 to 6.52e-02

mol/L

Density

-

1.04 (2)

-

1.04

-

1.04 to 1.05

g/cm^3

Flash Point

-

90.4 (2)

-

90.4

-

85.0 to 95.8

°C

Melting Point

-

29.1 (4)

-

19.4

-

17.6 to 59.9

°C

Boiling Point

230 (1)

232 (5)

-

230

230

225 to 243

°C

Surface Tension

-

35.1 (2)

-

35.1

-

34.8 to 35.4

dyn/cm

Thermal Conductivity

-

151 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.89e-02 (4)

-

3.32e-02

-

2.26e-02 to 6.66e-02

mmHg

Viscosity

-

2.16 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.08 (1)

- - - - -

Henry's Law

-

9.59e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

42.2 (1)

- - - -

cm^3

Molar Volume

-

144 (1)

- - - -

cm^3

Polarizability

-

16.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.04 (1)

-

1.04

Predicted

1.22 (5)

1.28

8.49e-01 to 1.51

Experimental

Source

Result

PhysPropNCCT

1.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51

Not Available

Not Available

NICEATM

8.49e-01

Not Available

Available

ACD/Labs Consensus

1.28

Not Available

Not Available

ACD/Labs

1.04

Not Available

Not Available

OPERA

1.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.94e-02 (4)

4.12e-02

1.02e-02 to 6.52e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.52e-02 mol/L

Not Available

Not Available

NICEATM

1.02e-02 mol/L

Not Available

Available

OPERA

5.83e-02 mol/L

OPERA Model Report

Available

TEST

2.40e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.04 to 1.05

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.05 g/cm^3

Not Available

Not Available

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

90.4 (2)

90.4

85.0 to 95.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.0 °C

Not Available

Not Available

TEST

95.8 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

29.1 (4)

19.4

17.6 to 59.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

18.5 °C

Not Available

Not Available

NICEATM

59.9 °C

Not Available

Available

OPERA

20.3 °C

OPERA Model Report

Available

TEST

17.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

230 (1)

-

230

Predicted

232 (5)

230

225 to 243

Experimental

Source

Result

PhysPropNCCT

230 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

229 °C

Not Available

Not Available

NICEATM

225 °C

Not Available

Available

ACD/Labs

230 °C

Not Available

Not Available

OPERA

243 °C

OPERA Model Report

Available

TEST

234 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.1 (2)

35.1

34.8 to 35.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.8 dyn/cm

Not Available

Not Available

TEST

35.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

151 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.89e-02 (4)

3.32e-02

2.26e-02 to 6.66e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.25e-02 mmHg

Not Available

Available

ACD/Labs

6.66e-02 mmHg

Not Available

Not Available

OPERA

2.38e-02 mmHg

OPERA Model Report

Available

TEST

2.26e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.16 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.08

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.59e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.59e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

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

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 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.

-

52.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.11e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.31 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.34e-01 (1)

- - - -

days

Bioconcentration Factor

-

122 (3)

-

7.60

-

7.02 to 353

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.11e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.31 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.34e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

122 (3)

7.60

7.02 to 353

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

353

Not Available

Available

OPERA

7.02

OPERA Model Report

Available

TEST

7.60

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Propanone, 1-phenoxy-
1-Phenoxypropan-2-one
621-87-4 Active CAS-RN
EINECS 210-712-5
NSC 1876
1-Phenoxyacetone
Phenoxymethyl methyl ketone
1-Phenoxy-2-propanone
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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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