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Dimethyl succinate
106-65-0 | DTXSID5025152

Searched by CAS-RN: Found 1 result for '106-65-0'.

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Intrinsic Properties

Molecular Formula: C6H10O4

Average Mass: 146.142 g/mol

Monoisotopic Mass: 146.057909 g/mol

Structural Identifiers

IUPAC Name: Dimethyl butanedioate

SMILES: COC(=O)CCC(=O)OC

InChI String: InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3

InChIKey: MUXOBHXGJLMRAB-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/DTXSID5025152 (accessed July 19, 2018), Dimethyl succinate

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

0.35 (1)

3.45e-01 (5)

-

3.93e-01

0.35

1.98e-01 to 4.32e-01

-

Water Solubility

1.71e-01 (1)

3.43e-01 (4)

-

2.73e-01

1.71e-01

2.54e-01 to 5.74e-01

mol/L

Density

-

1.09 (2)

-

1.09

-

1.09

g/cm^3

Flash Point

-

79.6 (2)

-

79.6

-

74.3 to 85.0

°C

Melting Point

18.8 (7)

-26.0 (4)

19.0

-8.71

17.5 to 19.5

-95.3 to 8.61

°C

Boiling Point

196 (5)

182 (5)

196

187

196

144 to 197

°C

Surface Tension

-

32.7 (2)

-

32.7

-

32.1 to 33.3

dyn/cm

Thermal Conductivity

-

144 (1)

- - - -

mW/(m*K)

Vapor Pressure

4.10e-01 (1)

4.31e-01 (4)

-

4.13e-01

4.10e-01

9.45e-02 to 8.04e-01

mmHg

Viscosity

-

1.16 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.87 (1)

- - - - -

Henry's Law

-

1.17e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.41 (1)

- - - - -

Molar Refractivity

-

33.4 (1)

- - - -

cm^3

Molar Volume

-

135 (1)

- - - -

cm^3

Polarizability

-

13.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.35 (1)

-

0.35

Predicted

3.45e-01 (5)

3.93e-01

1.98e-01 to 4.32e-01

Experimental

Source

Result

PhysPropNCCT

0.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.4

Not Available

Not Available

NICEATM

3.04e-01

Not Available

Available

ACD/Labs Consensus

4.32e-01

Not Available

Not Available

ACD/Labs

1.98e-01

Not Available

Not Available

OPERA

3.93e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.71e-01 (1)

-

1.71e-01

Predicted

3.43e-01 (4)

2.73e-01

2.54e-01 to 5.74e-01

Experimental

Source

Result

PhysPropNCCT

1.71e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.71e-01 mol/L

Not Available

Not Available

NICEATM

5.74e-01 mol/L

Not Available

Available

OPERA

2.54e-01 mol/L

OPERA Model Report

Available

TEST

2.74e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

79.6 (2)

79.6

74.3 to 85.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.0 °C

Not Available

Not Available

TEST

74.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

18.8 (7)

19.0

17.5 to 19.5

Predicted

-26.0 (4)

-8.71

-95.3 to 8.61

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

19.5 °C

Jean-Claude Bradley Open Melting Point Dataset

19.0 °C

Oxford University Chemical Safety Data (No longer updated)

19.5 °C

Indofine

17.5 °C

Alfa Aesar

18.5 °C

Alfa Aesar

18.5 °C

PhysPropNCCT

19.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-95.3 °C

Not Available

Not Available

NICEATM

8.61 °C

Not Available

Available

OPERA

-10.9 °C

OPERA Model Report

Available

TEST

-6.49 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

196 (5)

196

196

Predicted

182 (5)

187

144 to 197

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

196 °C

Alfa Aesar

196 °C

Alfa Aesar

196 °C

Food and Agriculture Organization of the United Nations

196 °C

PhysPropNCCT

196 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

144 °C

Not Available

Not Available

NICEATM

197 °C

Not Available

Available

ACD/Labs

195 °C

Not Available

Not Available

OPERA

187 °C

OPERA Model Report

Available

TEST

187 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.7 (2)

32.7

32.1 to 33.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.1 dyn/cm

Not Available

Not Available

TEST

33.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

144 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

4.10e-01 (1)

-

4.10e-01

Predicted

4.31e-01 (4)

4.13e-01

9.45e-02 to 8.04e-01

Experimental

Source

Result

PhysPropNCCT

4.10e-01 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.45e-02 mmHg

Not Available

Available

ACD/Labs

4.22e-01 mmHg

Not Available

Not Available

OPERA

4.04e-01 mmHg

OPERA Model Report

Available

TEST

8.04e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.16 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.17e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

33.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

13.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

13.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

25.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

1.40e-12 (1)

1.93e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.13 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.47e-02 (1)

- - - -

days

Bioconcentration Factor

-

3.34 (3)

-

2.94

-

2.07 to 5.03

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

25.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

25.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

1.40e-12 (1)

-

-
Predicted

1.93e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.40e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.93e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.13 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.47e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.47e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.34 (3)

2.94

2.07 to 5.03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.03

Not Available

Available

OPERA

2.94

OPERA Model Report

Available

TEST

2.07

TEST Report

Not Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dimethyl succinate
Dimethyl butanedioate
Butanedioic acid, dimethyl ester
106-65-0 Active CAS-RN
Dimethyl butanedioate (Dimethyl succinate) (Butanedioic acid, dimethyl ester)
Butanedioic acid, dimethyl ester
BERNSTEINSAEURE-DIMETHYLESTER
Butanedioic acid dimethyl ester
Butanedioic acid, 1,4-dimethyl ester
BUTANEDIOIC ACID,DIMETHYL ESTER
Dimethyl butanedioate
Dimethylsuccinat
Methyl succinate
NSC 52209
Succinate de dimethyle
SUCCINATE, DIMETHYL
succinato de dimetilo
Succinic acid, dimethyl ester
Dimethylsuccinate
EINECS 203-419-9
FEMA No. 2396
Methyl butanedioate
UNII-914I2127JR FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

176th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

6.54e-05

4.12e-03

Ages 12-19

5.09e-05

2.02e-03

Ages 20-65

4.76e-05

2.60e-03

Ages 65+

3.06e-05

2.03e-03

BMI > 30

3.68e-05

3.40e-03

BMI < 30

5.02e-05

3.21e-03

Repro. Age Females

6.77e-05

4.76e-03

Females

5.31e-05

2.83e-03

Males

4.76e-05

3.00e-03

Total

3.84e-05

2.91e-03

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