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4-Hydroxyfuran-2(5H)-one
541-57-1 | DTXSID60202442

Searched by CAS-RN: Found 1 result for '541-57-1'.

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Intrinsic Properties

Molecular Formula: C4H4O3

Average Mass: 100.073 g/mol

Monoisotopic Mass: 100.016044 g/mol

Structural Identifiers

IUPAC Name: 4-Hydroxyfuran-2(5H)-one

SMILES: OC1=CC(=O)OC1

InChI String: InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2

InChIKey: JZQBAGOECGRTSA-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/DTXSID60202442 (accessed July 21, 2018), 4-Hydroxyfuran-2(5H)-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

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

-

-0.953 (5)

-

-0.710

-

-1.41 to -0.609

-

Water Solubility

-

4.86 (3)

-

5.35

-

1.09 to 8.14

mol/L

Density

-

1.27 (1)

- - - -

g/cm^3

Flash Point

-

138 (2)

-

138

-

114 to 162

°C

Melting Point

-

58.9 (4)

-

65.8

-

19.9 to 84.0

°C

Boiling Point

316 (1)

254 (5)

-

257

316

203 to 316

°C

Vapor Pressure

-

6.35e-02 (4)

-

6.00e-02

-

3.57e-05 to 1.34e-01

mmHg

Viscosity

-

7.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.02 (1)

- - - - -

Henry's Law

-

1.61e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.953 (5)

-0.710

-1.41 to -0.609

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.41

Not Available

Not Available

NICEATM

-0.710

Not Available

Available

ACD/Labs Consensus

-0.609

Not Available

Not Available

ACD/Labs

-1.35

Not Available

Not Available

OPERA

-0.686

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.86 (3)

5.35

1.09 to 8.14

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.14 mol/L

Not Available

Available

OPERA

5.35 mol/L

OPERA Model Report

Available

TEST

1.09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

138 (2)

138

114 to 162

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 °C

Not Available

Not Available

TEST

114 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

58.9 (4)

65.8

19.9 to 84.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

19.9 °C

Not Available

Not Available

NICEATM

62.7 °C

Not Available

Available

OPERA

69.0 °C

OPERA Model Report

Available

TEST

84.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

316 (1)

-

316

Predicted

254 (5)

257

203 to 316

Experimental

Source

Result

Biosynth

316 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

262 °C

Not Available

Not Available

NICEATM

257 °C

Not Available

Available

ACD/Labs

316 °C

Not Available

Not Available

OPERA

232 °C

OPERA Model Report

Available

TEST

203 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.35e-02 (4)

6.00e-02

3.57e-05 to 1.34e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.36e-02 mmHg

Not Available

Available

ACD/Labs

3.57e-05 mmHg

Not Available

Not Available

OPERA

1.34e-01 mmHg

OPERA Model Report

Available

TEST

5.64e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.02

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.61e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

19.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.50 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.67 (2)

-

1.67

-

1.60e-02 to 3.31

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

19.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

19.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.50 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.67 (2)

1.67

1.60e-02 to 3.31

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.60e-02

Not Available

Available

OPERA

3.31

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Hydroxyfuran-2(5H)-one
2(5H)-Furanone, 4-hydroxy-
541-57-1 Active CAS-RN
EINECS 208-785-3
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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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