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Piperonal acetone
3160-37-0 | DTXSID7025926

Searched by CAS-RN: Found 1 result for '3160-37-0'.

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Intrinsic Properties

Molecular Formula: C11H10O3

Average Mass: 190.198 g/mol

Monoisotopic Mass: 190.062994 g/mol

Structural Identifiers

IUPAC Name: 4-(2H-1,3-Benzodioxol-5-yl)but-3-en-2-one

SMILES: CC(=O)C=CC1=CC=C2OCOC2=C1

InChI String: InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3

InChIKey: XIYPXOFSURQTTJ-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/DTXSID7025926 (accessed July 22, 2018), Piperonal acetone

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

-

2.14 (5)

-

2.16

-

1.78 to 2.35

-

Water Solubility

-

6.38e-02 (4)

-

4.81e-03

-

1.38e-03 to 2.44e-01

mol/L

Density

-

1.19 (2)

-

1.19

-

1.16 to 1.23

g/cm^3

Flash Point

-

143 (2)

-

143

-

138 to 148

°C

Melting Point

-

72.8 (4)

-

73.4

-

42.5 to 102

°C

Boiling Point

-

300 (5)

-

295

-

276 to 335

°C

Surface Tension

-

48.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.85e-04 (4)

-

8.48e-04

-

1.23e-04 to 1.32e-03

mmHg

LogKoa: Octanol-Air

-

6.90 (1)

- - - - -

Henry's Law

-

4.08e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

53.0 (1)

- - - -

cm^3

Molar Volume

-

155 (1)

- - - -

cm^3

Polarizability

-

21.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.14 (5)

2.16

1.78 to 2.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.10

Not Available

Not Available

NICEATM

2.16

Not Available

Available

ACD/Labs Consensus

2.35

Not Available

Not Available

ACD/Labs

2.29

Not Available

Not Available

OPERA

1.78

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.38e-02 (4)

4.81e-03

1.38e-03 to 2.44e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.15e-03 mol/L

Not Available

Not Available

NICEATM

2.44e-01 mol/L

Not Available

Available

TEST

1.38e-03 mol/L

TEST Report

Not Available

OPERA

5.46e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.16 to 1.23

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

143 (2)

143

138 to 148

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 °C

Not Available

Not Available

TEST

138 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

72.8 (4)

73.4

42.5 to 102

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

78.5 °C

Not Available

Not Available

NICEATM

68.2 °C

Not Available

Available

TEST

102 °C

TEST Report

Not Available

OPERA

42.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

300 (5)

295

276 to 335

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

300 °C

Not Available

Not Available

NICEATM

294 °C

Not Available

Available

ACD/Labs

335 °C

Not Available

Not Available

TEST

295 °C

TEST Report

Not Available

OPERA

276 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.85e-04 (4)

8.48e-04

1.23e-04 to 1.32e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.32e-03 mmHg

Not Available

Available

ACD/Labs

1.23e-04 mmHg

Not Available

Not Available

TEST

5.82e-04 mmHg

TEST Report

Not Available

OPERA

1.11e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.90

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.08e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.08e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

53.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

366 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.96e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.75 (3)

-

6.10

-

5.31 to 14.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

366 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

366 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.96e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.96e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.75 (3)

6.10

5.31 to 14.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

14.8

Not Available

Available

TEST

5.31

TEST Report

Not Available

OPERA

6.10

OPERA Model Report

Available

Found 19 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piperonal acetone
4-(2H-1,3-Benzodioxol-5-yl)but-3-en-2-one
3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
3160-37-0 Active CAS-RN
Acetone, piperonylidene-
4-(1,3-Benzodioxol-5-yl)-3-buten-2-one
2-Butanone, 4-(3,4-(methylenedioxy)phenyl)-
3-Buten-2-one, 4-(3,4-(methylenedioxy)phenyl)-
EINECS 221-608-4
Heliotropyl acetone
3,4-(Methylenedioxy)benzalacetone
3,4-Methylenedioxybenzyl acetone
4-(3,4-(Methylenedioxy)phenyl)-2-butanone
4-(3,4-(Methylenedioxy)phenyl)-3-buten-2-one
NSC 217304
NSC 407384
Piperonalacetone
Piperonylideneacetone
UNII-T43BYJ64EG FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5210th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.98e-07

1.71e-05

Ages 12-19

1.96e-07

1.16e-05

Ages 20-65

1.70e-07

1.07e-05

Ages 65+

1.10e-07

6.28e-06

BMI > 30

1.18e-07

5.65e-06

BMI < 30

1.38e-07

8.39e-06

Repro. Age Females

1.16e-07

1.37e-05

Females

1.30e-07

8.93e-06

Males

1.22e-07

8.69e-06

Total

1.23e-07

6.45e-06

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