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alpha-Ketoisocaproic acid
816-66-0 | DTXSID6061157

Searched by Approved Name: Found 1 result for '.alpha.-Ketoisocaproic acid'.

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Intrinsic Properties

Molecular Formula: C6H10O3

Average Mass: 130.143 g/mol

Monoisotopic Mass: 130.062994 g/mol

Structural Identifiers

IUPAC Name: 4-Methyl-2-oxopentanoic acid

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

InChI String: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChIKey: BKAJNAXTPSGJCU-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/DTXSID6061157 (accessed April 22, 2018), alpha-Ketoisocaproic 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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.31e-01 (5)

-

6.39e-01

-

0.16 to 9.48e-01

-

Water Solubility

-

6.19e-01 (4)

-

4.97e-01

-

1.94e-01 to 1.29

mol/L

Density

-

1.08 (2)

-

1.08

-

1.08 to 1.09

g/cm^3

Flash Point

-

91.8 (2)

-

91.8

-

83.3 to 100

°C

Melting Point

9.00 (1)

43.2 (4)

-

40.9

9.00

39.3 to 51.6

°C

Boiling Point

167 (2)

211 (5)

167

207

82.5 to 251

190 to 233

°C

Surface Tension

-

33.4 (2)

-

33.4

-

29.9 to 36.9

dyn/cm

Thermal Conductivity

-

148 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.80e-02 (4)

-

1.47e-02

-

3.62e-03 to 2.39e-01

mmHg

Viscosity

-

3.63 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.90 (1)

- - - - -

Henry's Law

-

9.92e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.44 (1)

- - - - -

Molar Refractivity

-

31.4 (1)

- - - -

cm^3

Molar Volume

-

120 (1)

- - - -

cm^3

Polarizability

-

12.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.31e-01 (5)

6.39e-01

0.16 to 9.48e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.16

Not Available

Not Available

NICEATM

7.36e-01

Not Available

Available

ACD/Labs Consensus

6.39e-01

Not Available

Not Available

ACD/Labs

0.17

Not Available

Not Available

OPERA

9.48e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.19e-01 (4)

4.97e-01

1.94e-01 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.29 mol/L

Not Available

Not Available

NICEATM

1.94e-01 mol/L

Not Available

Available

OPERA

5.24e-01 mol/L

OPERA Model Report

Available

TEST

4.70e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.08 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

91.8 (2)

91.8

83.3 to 100

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

83.3 °C

Not Available

Not Available

TEST

100 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

9.00 (1)

-

9.00

Predicted

43.2 (4)

40.9

39.3 to 51.6

Experimental

Source

Result

Alfa Aesar

9.00 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

41.6 °C

Not Available

Not Available

NICEATM

39.3 °C

Not Available

Available

OPERA

40.1 °C

OPERA Model Report

Available

TEST

51.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

167 (2)

167

82.5 to 251

Predicted

211 (5)

207

190 to 233

Experimental

Source

Result

Alfa Aesar

82.5 °C

Food and Agriculture Organization of the United Nations

251 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

233 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

ACD/Labs

190 °C

Not Available

Not Available

OPERA

207 °C

OPERA Model Report

Available

TEST

228 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.4 (2)

33.4

29.9 to 36.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.9 dyn/cm

Not Available

Not Available

TEST

29.9 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

6.80e-02 (4)

1.47e-02

3.62e-03 to 2.39e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.62e-03 mmHg

Not Available

Available

ACD/Labs

2.39e-01 mmHg

Not Available

Not Available

OPERA

2.50e-02 mmHg

OPERA Model Report

Available

TEST

4.38e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.63 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.90

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.92e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.92e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

31.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

120 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

18.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.66e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.51 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.30e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.85 (3)

-

9.08e-01

-

6.71e-01 to 3.97

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

18.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

18.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.66e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.66e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.30e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.30e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.85 (3)

9.08e-01

6.71e-01 to 3.97

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.08e-01

Not Available

Available

OPERA

3.97

OPERA Model Report

Available

TEST

6.71e-01

TEST Report

Not Available

Found 55 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
alpha-Ketoisocaproic acid
4-Methyl-2-oxopentanoic acid
Pentanoic acid, 4-methyl-2-oxo-
816-66-0 Active CAS-RN
alpha-KIC
Pentanoic acid, 4-methyl-2-oxo-
2-keto-4-Methylvaleric acid
2-Ketoisocaproic acid
2-Oxo-4-methylpentanoic acid
2-Oxo-4-methylvaleric acid
2-Oxoisocaproic acid
2-Oxoleucine
4-Methyl-2-oxopentanoic acid
4-Methyl-2-oxovaleriansaure
4-methyl-2-oxovaleric acid
Acide 4-methyl-2-oxovalerique
acido 4-metil-2-oxovalerico
Ketoleucine
VALERIC ACID, 4-METHYL-2-OXO-
α-Ketoisocaproic acid
α-Ketoisocapronic acid
α-Oxoisocaproic acid
EINECS 212-435-5
UNII-4GUJ8AH400 FDA Registry Number
2-Keto-4-Methylvalerate
2-Ketoisocaproate
2-Oxo-4-methylpentanoate
2-Oxo-4-methylvalerate
2-Oxo-4-methylvaleric acid
2-keto-4-methyl-valeric acid
4-Methyl-2-oxo-Valerate
4-Methyl-2-oxo-Valeric acid
4-Methyl-2-oxopentanoate
4-methyl-2-oxo-pentanoic acid
4-methyl-2-oxopentanoic acid
Ketoisocaproate
Ketoisocaproic acid
Methyloxovalerate
Methyloxovaleric acid
Oxoisocaproate
Oxoisocaproic acid
a-Ketoisocaproate
a-Ketoisocaproic acid
a-Ketoisocapronate
a-Ketoisocapronic acid
a-Oxoisocaproate
a-Oxoisocaproic acid
alpha-Keto-isocaproate
alpha-Keto-isocaproic acid
alpha-Ketoisocaproate
alpha-Ketoisocapronate
alpha-Ketoisocapronic acid
alpha-Oxoisocaproate
alpha-Oxoisocaproic acid
alpha-ketoisocaproic acid
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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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