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3,4-Dimethoxybenzeneacetaldehyde
5703-21-9 | DTXSID10205640

Searched by CAS-RN: Found 1 result for '5703-21-9'.

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Intrinsic Properties

Molecular Formula: C10H12O3

Average Mass: 180.203 g/mol

Monoisotopic Mass: 180.078644 g/mol

Structural Identifiers

IUPAC Name: (3,4-Dimethoxyphenyl)acetaldehyde

SMILES: COC1=C(OC)C=C(CC=O)C=C1

InChI String: InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3

InChIKey: RIVVYJWUHXMGSK-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/DTXSID10205640 (accessed July 23, 2018), 3,4-Dimethoxybenzeneacetaldehyde

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.37 (5)

-

1.51

-

1.10 to 1.54

-

Water Solubility

-

1.62e-01 (4)

-

2.02e-02

-

9.31e-03 to 5.98e-01

mol/L

Density

-

1.07 (1)

- - - -

g/cm^3

Flash Point

-

111 (2)

-

111

-

107 to 114

°C

Melting Point

-

44.4 (4)

-

51.4

-

17.8 to 57.0

°C

Boiling Point

-

278 (5)

-

280

-

261 to 289

°C

Surface Tension

-

33.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

143 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.57e-03 (4)

-

3.20e-03

-

3.48e-05 to 3.83e-03

mmHg

Viscosity

-

2.26 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.79 (1)

- - - - -

Henry's Law

-

1.75e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.37 (5)

1.51

1.10 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.19

Not Available

Not Available

NICEATM

1.10

Not Available

Available

ACD/Labs Consensus

1.51

Not Available

Not Available

ACD/Labs

1.52

Not Available

Not Available

OPERA

1.54

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.62e-01 (4)

2.02e-02

9.31e-03 to 5.98e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.95e-02 mol/L

Not Available

Not Available

NICEATM

5.98e-01 mol/L

Not Available

Available

OPERA

1.08e-02 mol/L

OPERA Model Report

Available

TEST

9.31e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

111 (2)

111

107 to 114

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

114 °C

Not Available

Not Available

TEST

107 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

44.4 (4)

51.4

17.8 to 57.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

57.0 °C

Not Available

Not Available

NICEATM

50.8 °C

Not Available

Available

OPERA

52.0 °C

OPERA Model Report

Available

TEST

17.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

278 (5)

280

261 to 289

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

275 °C

Not Available

Not Available

NICEATM

289 °C

Not Available

Available

ACD/Labs

280 °C

Not Available

Not Available

OPERA

285 °C

OPERA Model Report

Available

TEST

261 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

33.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

143 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.57e-03 (4)

3.20e-03

3.48e-05 to 3.83e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.48e-05 mmHg

Not Available

Available

ACD/Labs

3.81e-03 mmHg

Not Available

Not Available

OPERA

2.60e-03 mmHg

OPERA Model Report

Available

TEST

3.83e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.26 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.79

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.75e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

151 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.30e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.50 (2)

-

3.50

-

9.85e-01 to 6.01

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

151 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.30e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.50 (2)

3.50

9.85e-01 to 6.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.85e-01

Not Available

Available

OPERA

6.01

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,4-Dimethoxybenzeneacetaldehyde
(3,4-Dimethoxyphenyl)acetaldehyde
Benzeneacetaldehyde, 3,4-dimethoxy-
5703-21-9 Active CAS-RN
EINECS 227-189-4
UNII-CS521IRB51 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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