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2,2-Dipropylpentanoic acid
52061-75-3 | DTXSID90200037

Searched by CAS-RN: Found 1 result for '52061-75-3'.

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Intrinsic Properties

Molecular Formula: C11H22O2

Average Mass: 186.295 g/mol

Monoisotopic Mass: 186.161980 g/mol

Structural Identifiers

IUPAC Name: 2,2-Dipropylpentanoic acid

SMILES: CCCC(CCC)(CCC)C(O)=O

InChI String: InChI=1S/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)

InChIKey: UMJGAWHIMHSGMU-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/DTXSID90200037 (accessed July 22, 2018), 2,2-Dipropylpentanoic acid

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

-

3.97 (5)

-

4.00

-

3.34 to 4.40

-

Water Solubility

-

7.10e-04 (4)

-

5.45e-04

-

1.21e-04 to 1.63e-03

mol/L

Density

-

9.43e-01 (1)

- - - -

g/cm^3

Flash Point

-

128 (2)

-

128

-

127 to 130

°C

Melting Point

-

47.5 (4)

-

44.0

-

34.8 to 67.3

°C

Boiling Point

-

265 (5)

-

274

-

239 to 284

°C

Surface Tension

-

28.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

136 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.31e-02 (4)

-

3.28e-03

-

2.77e-04 to 4.56e-02

mmHg

Viscosity

-

7.98 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.72 (1)

- - - - -

Henry's Law

-

5.23e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.97 (5)

4.00

3.34 to 4.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.40

Not Available

Not Available

NICEATM

3.34

Not Available

Available

ACD/Labs Consensus

4.00

Not Available

Not Available

ACD/Labs

4.13

Not Available

Not Available

OPERA

3.99

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.10e-04 (4)

5.45e-04

1.21e-04 to 1.63e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.21e-04 mol/L

Not Available

Not Available

NICEATM

6.74e-04 mol/L

Not Available

Available

OPERA

4.16e-04 mol/L

OPERA Model Report

Available

TEST

1.63e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.43e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.43e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

128 (2)

128

127 to 130

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 °C

Not Available

Not Available

TEST

127 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

47.5 (4)

44.0

34.8 to 67.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

67.3 °C

Not Available

Not Available

NICEATM

34.8 °C

Not Available

Available

OPERA

53.1 °C

OPERA Model Report

Available

TEST

34.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

265 (5)

274

239 to 284

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

279 °C

Not Available

Not Available

NICEATM

249 °C

Not Available

Available

ACD/Labs

284 °C

Not Available

Not Available

OPERA

274 °C

OPERA Model Report

Available

TEST

239 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

28.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

28.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

136 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.31e-02 (4)

3.28e-03

2.77e-04 to 4.56e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.75e-03 mmHg

Not Available

Available

ACD/Labs

8.15e-04 mmHg

Not Available

Not Available

OPERA

4.56e-02 mmHg

OPERA Model Report

Available

TEST

2.77e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.98 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.72

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.23e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.23e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

90.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.58 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.95e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.2 (3)

-

4.84

-

3.02 to 40.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

90.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

90.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.58 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.95e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.95e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.2 (3)

4.84

3.02 to 40.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

40.8

Not Available

Available

OPERA

3.02

OPERA Model Report

Available

TEST

4.84

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2-Dipropylpentanoic acid
Pentanoic acid, 2,2-dipropyl-
52061-75-3 Active CAS-RN
EINECS 257-631-1
UNII-J6TN518LGK FDA Registry Number
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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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