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Maltol isobutyrate
65416-14-0 | DTXSID4047703

Searched by CAS-RN: Found 1 result for '65416-14-0'.

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Intrinsic Properties

Molecular Formula: C10H12O4

Average Mass: 196.202 g/mol

Monoisotopic Mass: 196.073559 g/mol

Structural Identifiers

IUPAC Name: 2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate

SMILES: CC(C)C(=O)OC1=C(C)OC=CC1=O

InChI String: InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3

InChIKey: VSBHYRPUJHEOBE-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/DTXSID4047703 (accessed April 25, 2018), Maltol isobutyrate

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

-

1.14 (5)

-

1.12

-

7.60e-01 to 1.70

-

Water Solubility

-

3.11e-02 (4)

-

2.79e-02

-

8.30e-03 to 6.03e-02

mol/L

Density

-

1.15 (2)

-

1.15

-

1.14 to 1.16

g/cm^3

Flash Point

-

131 (2)

-

131

-

119 to 143

°C

Melting Point

-

94.7 (4)

-

95.7

-

71.5 to 116

°C

Boiling Point

-

284 (5)

-

276

-

264 to 322

°C

Surface Tension

-

36.2 (2)

-

36.2

-

35.1 to 37.3

dyn/cm

Vapor Pressure

-

1.36e-03 (4)

-

1.40e-03

-

2.80e-04 to 2.38e-03

mmHg

LogKoa: Octanol-Air

-

5.86 (1)

- - - - -

Henry's Law

-

1.53e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

49.4 (1)

- - - -

cm^3

Molar Volume

-

169 (1)

- - - -

cm^3

Polarizability

-

19.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.14 (5)

1.12

7.60e-01 to 1.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.70

Not Available

Not Available

NICEATM

7.60e-01

Not Available

Available

ACD/Labs Consensus

1.12

Not Available

Not Available

ACD/Labs

1.36

Not Available

Not Available

OPERA

7.84e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.11e-02 (4)

2.79e-02

8.30e-03 to 6.03e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.30e-03 mol/L

Not Available

Not Available

NICEATM

6.03e-02 mol/L

Not Available

Available

OPERA

4.29e-02 mol/L

OPERA Model Report

Available

TEST

1.29e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.14 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

131 (2)

131

119 to 143

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

143 °C

Not Available

Not Available

TEST

119 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

94.7 (4)

95.7

71.5 to 116

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

71.5 °C

Not Available

Not Available

NICEATM

116 °C

Not Available

Available

TEST

94.4 °C

TEST Report

Not Available

OPERA

96.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

284 (5)

276

264 to 322

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

286 °C

Not Available

Not Available

NICEATM

271 °C

Not Available

Available

ACD/Labs

322 °C

Not Available

Not Available

TEST

264 °C

TEST Report

Not Available

OPERA

276 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.2 (2)

36.2

35.1 to 37.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.3 dyn/cm

Not Available

Not Available

TEST

35.1 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.36e-03 (4)

1.40e-03

2.80e-04 to 2.38e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.26e-04 mmHg

Not Available

Available

ACD/Labs

2.80e-04 mmHg

Not Available

Not Available

TEST

2.38e-03 mmHg

TEST Report

Not Available

OPERA

2.37e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.86

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

49.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

169 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

134 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.63 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.22e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.08 (3)

-

2.18

-

1.67 to 2.39

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

134 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.22e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.08 (3)

2.18

1.67 to 2.39

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.67

Not Available

Available

TEST

2.18

TEST Report

Not Available

OPERA

2.39

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Maltol isobutyrate
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
Propanoic acid, 2-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester
65416-14-0 Active CAS-RN
EINECS 265-755-2
FEMA No. 3462
Maltyl 2-methylpropanoate
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
2-Methyl-4-pyron-3-yl 2-methylpropanoate
UNII-6LE3UBK142 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

4794th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.08e-07

1.79e-05

Ages 12-19

1.66e-07

8.10e-06

Ages 20-65

1.37e-07

6.79e-06

Ages 65+

1.26e-07

1.17e-05

BMI > 30

1.04e-07

6.49e-06

BMI < 30

1.62e-07

1.34e-05

Repro. Age Females

1.34e-07

1.07e-05

Females

1.30e-07

9.84e-06

Males

1.06e-07

8.44e-06

Total

1.37e-07

9.49e-06

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Executive Summary

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