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Ethyl isovalerate
108-64-5 | DTXSID3047057

Searched by CAS-RN: Found 1 result for '108-64-5'.

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Intrinsic Properties

Molecular Formula: C7H14O2

Average Mass: 130.187 g/mol

Monoisotopic Mass: 130.099380 g/mol

Structural Identifiers

IUPAC Name: Ethyl 3-methylbutanoate

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

InChI String: InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

InChIKey: PPXUHEORWJQRHJ-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/DTXSID3047057 (accessed June 21, 2018), Ethyl isovalerate

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

-

2.18 (5)

-

2.12

-

1.99 to 2.48

-

Water Solubility

1.85e-02 (1)

2.67e-02 (4)

-

1.98e-02

1.85e-02

8.22e-03 to 5.90e-02

mol/L

Density

-

8.82e-01 (2)

-

8.82e-01

-

0.88 to 8.84e-01

g/cm^3

Flash Point

-

29.0 (2)

-

29.0

-

26.7 to 31.3

°C

Melting Point

-99.1 (5)

-75.2 (4)

-99.0

-78.4

-99.3 to -99.0

-87.9 to -56.1

°C

Boiling Point

134 (4)

136 (5)

134

135

132 to 135

134 to 138

°C

Surface Tension

-

24.7 (2)

-

24.7

-

23.8 to 25.6

dyn/cm

Thermal Conductivity

-

131 (1)

- - - -

mW/(m*K)

Vapor Pressure

8.30 (1)

9.15 (4)

-

7.37

8.30

6.43 to 15.4

mmHg

Viscosity

-

7.46e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.63 (1)

- - - - -

Henry's Law

-

4.09e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.40 (1)

- - - - -

Molar Refractivity

-

36.2 (1)

- - - -

cm^3

Molar Volume

-

148 (1)

- - - -

cm^3

Polarizability

-

14.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.18 (5)

2.12

1.99 to 2.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.26

Not Available

Not Available

NICEATM

2.48

Not Available

Available

ACD/Labs Consensus

1.99

Not Available

Not Available

ACD/Labs

2.12

Not Available

Not Available

OPERA

2.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.85e-02 (1)

-

1.85e-02

Predicted

2.67e-02 (4)

1.98e-02

8.22e-03 to 5.90e-02

Experimental

Source

Result

PhysPropNCCT

1.85e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.22e-03 mol/L

Not Available

Not Available

NICEATM

5.90e-02 mol/L

Not Available

Available

OPERA

1.54e-02 mol/L

OPERA Model Report

Available

TEST

2.42e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.82e-01 (2)

8.82e-01

0.88 to 8.84e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.88 g/cm^3

Not Available

Not Available

TEST

8.84e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

29.0 (2)

29.0

26.7 to 31.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.7 °C

Not Available

Not Available

TEST

31.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-99.1 (5)

-99.0

-99.3 to -99.0

Predicted

-75.2 (4)

-78.4

-87.9 to -56.1

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-99.3 °C

Jean-Claude Bradley Open Melting Point Dataset

-99.0 °C

Alfa Aesar

-99.0 °C

Alfa Aesar

-99.0 °C

PhysPropNCCT

-99.3 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-56.1 °C

Not Available

Not Available

NICEATM

-84.7 °C

Not Available

Available

TEST

-72.2 °C

TEST Report

Not Available

OPERA

-87.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

134 (4)

134

132 to 135

Predicted

136 (5)

135

134 to 138

Experimental

Source

Result

Alfa Aesar

132 °C

Alfa Aesar

132 °C

Food and Agriculture Organization of the United Nations

135 °C

PhysPropNCCT

135 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

135 °C

Not Available

Not Available

NICEATM

134 °C

Not Available

Available

ACD/Labs

135 °C

Not Available

Not Available

TEST

135 °C

TEST Report

Not Available

OPERA

138 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

24.7 (2)

24.7

23.8 to 25.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.6 dyn/cm

Not Available

Not Available

TEST

23.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

131 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

8.30 (1)

-

8.30

Predicted

9.15 (4)

7.37

6.43 to 15.4

Experimental

Source

Result

PhysPropNCCT

8.30 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

15.4 mmHg

Not Available

Available

ACD/Labs

7.85 mmHg

Not Available

Not Available

TEST

6.43 mmHg

TEST Report

Not Available

OPERA

6.89 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.46e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.63

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.09e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.09e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.40

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

36.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

35.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.25e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.77e-02 (1)

- - - -

days

Bioconcentration Factor

-

8.28 (3)

-

6.50

-

3.45 to 14.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

35.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

35.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.25e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.25e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.77e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.77e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.28 (3)

6.50

3.45 to 14.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.50

Not Available

Available

TEST

14.9

TEST Report

Not Available

OPERA

3.45

OPERA Model Report

Available

Found 30 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl isovalerate
Ethyl 3-methylbutanoate
Butanoic acid, 3-methyl-, ethyl ester
108-64-5 Active CAS-RN
Butanoic acid, 3-methyl-, ethyl ester
3-Methylbutanoic acid ethyl ester
3-Methylbutyric acid ethyl ester
BUTANOATE, 3-METHYL-, ETHYL
Ethyl 3-methylbutanoate
Ethyl 3-methylbutyrate
Ethyl isopentanoate
ETHYL VALERIANATE-ISO
Ethylisovalerat
Isopentanoic acid ethyl ester
Isovalerate d'ethyle
isovalerato de etilo
Isovaleric acid, ethyl ester
NSC 8869
BRN 1744677
Butyric acid, 3-methyl-, ethyl ester
EINECS 203-602-3
FEMA No. 2463
UNII-9ZZ5597636 FDA Registry Number
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
Ethyl beta-methylbutyrate
Ethyl iso-pentanoate
Ethyl isovalerianate
Ethylisovalerate
FEMA 2463
117442-70-3 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5797th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.46e-07

1.02e-05

Ages 12-19

1.13e-07

6.64e-06

Ages 20-65

9.41e-08

6.54e-06

Ages 65+

9.44e-08

7.20e-06

BMI > 30

8.98e-08

8.45e-06

BMI < 30

9.00e-08

8.57e-06

Repro. Age Females

9.23e-08

8.84e-06

Females

8.58e-08

6.84e-06

Males

7.29e-08

5.67e-06

Total

1.02e-07

7.39e-06

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