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Butanoic acid, 3-methyl-, 1,2,3-propanetriyl ester
620-63-3 | DTXSID5060720

Searched by CAS-RN: Found 1 result for '620-63-3'.

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Intrinsic Properties

Molecular Formula: C18H32O6

Average Mass: 344.448 g/mol

Monoisotopic Mass: 344.219889 g/mol

Structural Identifiers

IUPAC Name: Propane-1,2,3-triyl tris(3-methylbutanoate)

SMILES: CC(C)CC(=O)OCC(COC(=O)CC(C)C)OC(=O)CC(C)C

InChI String: InChI=1S/C18H32O6/c1-12(2)7-16(19)22-10-15(24-18(21)9-14(5)6)11-23-17(20)8-13(3)4/h12-15H,7-11H2,1-6H3

InChIKey: HZGMZSCMYSGJTL-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/DTXSID5060720 (accessed May 21, 2018), Butanoic acid, 3-methyl-, 1,2,3-propanetriyl ester

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 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.87 (5)

-

3.90

-

3.06 to 4.56

-

Water Solubility

-

2.17e-04 (4)

-

1.24e-04

-

2.47e-06 to 6.15e-04

mol/L

Density

-

1.01 (2)

-

1.01

-

1.00 to 1.02

g/cm^3

Flash Point

-

155 (2)

-

155

-

153 to 157

°C

Melting Point

-

-18.4 (4)

-

-24.2

-

-47.3 to 22.1

°C

Boiling Point

333 (1)

331 (5)

-

331

333

322 to 345

°C

Surface Tension

-

31.3 (2)

-

31.3

-

29.0 to 33.5

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.34e-05 (4)

-

1.39e-05

-

7.50e-07 to 1.45e-04

mmHg

Viscosity

-

9.14 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.66 (1)

- - - - -

Henry's Law

-

3.67e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.45 (1)

- - - - -

Molar Refractivity

-

90.6 (1)

- - - -

cm^3

Molar Volume

-

338 (1)

- - - -

cm^3

Polarizability

-

35.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.87 (5)

3.90

3.06 to 4.56

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.56

Not Available

Not Available

NICEATM

3.06

Not Available

Available

ACD/Labs Consensus

3.90

Not Available

Not Available

ACD/Labs

3.99

Not Available

Not Available

OPERA

3.81

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.17e-04 (4)

1.24e-04

2.47e-06 to 6.15e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.47e-06 mol/L

Not Available

Not Available

NICEATM

6.15e-04 mol/L

Not Available

Available

OPERA

1.01e-04 mol/L

OPERA Model Report

Available

TEST

1.47e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.01 (2)

1.01

1.00 to 1.02

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.00 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

155 (2)

155

153 to 157

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

157 °C

Not Available

Not Available

TEST

153 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-18.4 (4)

-24.2

-47.3 to 22.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.1 °C

Not Available

Not Available

NICEATM

-28.1 °C

Not Available

Available

OPERA

-20.4 °C

OPERA Model Report

Available

TEST

-47.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

333 (1)

-

333

Predicted

331 (5)

331

322 to 345

Experimental

Source

Result

PhysPropNCCT

333 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

345 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

ACD/Labs

332 °C

Not Available

Not Available

OPERA

324 °C

OPERA Model Report

Available

TEST

322 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.3 (2)

31.3

29.0 to 33.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.5 dyn/cm

Not Available

Not Available

TEST

29.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.34e-05 (4)

1.39e-05

7.50e-07 to 1.45e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.51e-06 mmHg

Not Available

Available

ACD/Labs

1.45e-04 mmHg

Not Available

Not Available

OPERA

7.50e-07 mmHg

OPERA Model Report

Available

TEST

2.52e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.14 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.67e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.67e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.45

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

90.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

90.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

338 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

338 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.78e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.23 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

31.3 (3)

-

20.4

-

17.7 to 55.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.78e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.78e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.23 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

31.3 (3)

20.4

17.7 to 55.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17.7

Not Available

Available

OPERA

55.7

OPERA Model Report

Available

TEST

20.4

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Butanoic acid, 3-methyl-, 1,2,3-propanetriyl ester
Propane-1,2,3-triyl tris(3-methylbutanoate)
620-63-3 Active CAS-RN
BRN 1804184
EINECS 210-645-1
Isovalerin, tri
NSC 4048
1,2,3-Propanetriyl 3-methylbutanoate
UNII-451HEL00B1 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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