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Ethyl 3-acetyl-4-oxopentanoate
18835-02-4 | DTXSID5044863

Searched by CAS-RN: Found 1 result for '18835-02-4'.

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Intrinsic Properties

Molecular Formula: C9H14O4

Average Mass: 186.207 g/mol

Monoisotopic Mass: 186.089209 g/mol

Structural Identifiers

IUPAC Name: Ethyl 3-acetyl-4-oxopentanoate

SMILES: CCOC(=O)CC(C(C)=O)C(C)=O

InChI String: InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3

InChIKey: NKGFIBABDQHCHZ-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/DTXSID5044863 (accessed June 23, 2018), Ethyl 3-acetyl-4-oxopentanoate

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

-

9.64e-01 (5)

-

1.08

-

0.5 to 1.32

-

Water Solubility

-

1.04e-01 (4)

-

1.05e-01

-

9.47e-02 to 1.09e-01

mol/L

Density

-

1.06 (2)

-

1.06

-

1.05 to 1.06

g/cm^3

Flash Point

-

107 (2)

-

107

-

90.2 to 123

°C

Melting Point

-

19.7 (4)

-

27.7

-

-16.0 to 39.7

°C

Boiling Point

-

249 (5)

-

241

-

231 to 286

°C

Surface Tension

-

33.0 (2)

-

33.0

-

32.2 to 33.8

dyn/cm

Thermal Conductivity

-

148 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.97e-02 (4)

-

2.34e-02

-

2.67e-03 to 2.92e-02

mmHg

Viscosity

-

1.84 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.81 (1)

- - - - -

Henry's Law

-

1.98e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.43 (1)

- - - - -

Molar Refractivity

-

45.5 (1)

- - - -

cm^3

Molar Volume

-

175 (1)

- - - -

cm^3

Polarizability

-

18.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.64e-01 (5)

1.08

0.5 to 1.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.5

Not Available

Not Available

NICEATM

1.08

Not Available

Available

ACD/Labs Consensus

1.25

Not Available

Not Available

ACD/Labs

1.32

Not Available

Not Available

OPERA

6.76e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.04e-01 (4)

1.05e-01

9.47e-02 to 1.09e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.03e-01 mol/L

Not Available

Not Available

NICEATM

9.47e-02 mol/L

Not Available

Available

TEST

1.09e-01 mol/L

TEST Report

Not Available

OPERA

1.07e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.05 to 1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.05 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

107 (2)

107

90.2 to 123

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

123 °C

Not Available

Not Available

TEST

90.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

19.7 (4)

27.7

-16.0 to 39.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

39.7 °C

Not Available

Not Available

NICEATM

-16.0 °C

Not Available

Available

TEST

21.0 °C

TEST Report

Not Available

OPERA

34.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

249 (5)

241

231 to 286

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

253 °C

Not Available

Not Available

NICEATM

241 °C

Not Available

Available

ACD/Labs

286 °C

Not Available

Not Available

TEST

232 °C

TEST Report

Not Available

OPERA

231 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.0 (2)

33.0

32.2 to 33.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.8 dyn/cm

Not Available

Not Available

TEST

32.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

148 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.97e-02 (4)

2.34e-02

2.67e-03 to 2.92e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.02e-02 mmHg

Not Available

Available

ACD/Labs

2.67e-03 mmHg

Not Available

Not Available

TEST

2.92e-02 mmHg

TEST Report

Not Available

OPERA

2.66e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.84 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.98e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.98e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

175 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

175 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

28.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.56e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.66 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.16e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.10 (3)

-

2.31

-

1.29 to 2.71

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

28.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

28.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.56e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.56e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.66 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.16e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.16e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.10 (3)

2.31

1.29 to 2.71

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.71

Not Available

Available

TEST

1.29

TEST Report

Not Available

OPERA

2.31

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl 3-acetyl-4-oxopentanoate
Pentanoic acid, 3-acetyl-4-oxo-, ethyl ester
18835-02-4 Active CAS-RN
Pentanoic acid, 3-acetyl-4-oxo-, ethyl ester
Ethyl 3-acetyllevulinate
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3826th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.10e-07

2.95e-05

Ages 12-19

2.17e-07

1.13e-05

Ages 20-65

2.00e-07

1.06e-05

Ages 65+

1.89e-07

1.47e-05

BMI > 30

1.64e-07

1.23e-05

BMI < 30

2.10e-07

1.26e-05

Repro. Age Females

1.66e-07

1.55e-05

Females

1.93e-07

2.01e-05

Males

2.11e-07

1.38e-05

Total

1.83e-07

1.95e-05

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Executive Summary

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