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Estragole
140-67-0 | DTXSID0020575

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID0020575'.

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Intrinsic Properties

Molecular Formula: C10H12O

Average Mass: 148.205 g/mol

Monoisotopic Mass: 148.088815 g/mol

Structural Identifiers

IUPAC Name: 1-Methoxy-4-(prop-2-en-1-yl)benzene

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

InChI String: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

InChIKey: ZFMSMUAANRJZFM-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/DTXSID0020575 (accessed May 21, 2018), Estragole

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

-

3.13 (5)

-

3.14

-

2.87 to 3.47

-

Water Solubility

1.20e-03 (1)

2.11e-03 (4)

-

1.34e-03

1.20e-03

5.70e-04 to 5.18e-03

mol/L

Density

-

9.51e-01 (2)

-

9.51e-01

-

9.39e-01 to 9.63e-01

g/cm^3

Flash Point

-

84.5 (2)

-

84.5

-

81.1 to 88.0

°C

Melting Point

-

-10.9 (4)

-

-4.56

-

-40.3 to 6.03

°C

Boiling Point

216 (4)

216 (5)

216

216

216

210 to 220

°C

Surface Tension

-

31.4 (2)

-

31.4

-

30.0 to 32.9

dyn/cm

Thermal Conductivity

-

139 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.70e-01 (4)

-

1.76e-01

-

1.17e-01 to 0.21

mmHg

Viscosity

-

1.95 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.98 (1)

- - - - -

Henry's Law

-

9.77e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

46.8 (1)

- - - -

cm^3

Molar Volume

-

158 (1)

- - - -

cm^3

Polarizability

-

18.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.13 (5)

3.14

2.87 to 3.47

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.47

Not Available

Not Available

NICEATM

2.87

Not Available

Available

ACD/Labs Consensus

3.14

Not Available

Not Available

ACD/Labs

3.15

Not Available

Not Available

OPERA

3.02

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.20e-03 (1)

-

1.20e-03

Predicted

2.11e-03 (4)

1.34e-03

5.70e-04 to 5.18e-03

Experimental

Source

Result

PhysPropNCCT

1.20e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.70e-04 mol/L

Not Available

Not Available

NICEATM

1.32e-03 mol/L

Not Available

Available

TEST

5.18e-03 mol/L

TEST Report

Not Available

OPERA

1.37e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.51e-01 (2)

9.51e-01

9.39e-01 to 9.63e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.39e-01 g/cm^3

Not Available

Not Available

TEST

9.63e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

84.5 (2)

84.5

81.1 to 88.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

81.1 °C

Not Available

Not Available

TEST

88.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-10.9 (4)

-4.56

-40.3 to 6.03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.19 °C

Not Available

Not Available

NICEATM

-40.3 °C

Not Available

Available

TEST

6.03 °C

TEST Report

Not Available

OPERA

-7.93 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

216 (4)

216

216

Predicted

216 (5)

216

210 to 220

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

216 °C

Alfa Aesar

216 °C

Alfa Aesar

216 °C

PhysPropNCCT

216 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

210 °C

Not Available

Not Available

NICEATM

214 °C

Not Available

Available

ACD/Labs

216 °C

Not Available

Not Available

TEST

220 °C

TEST Report

Not Available

OPERA

220 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.4 (2)

31.4

30.0 to 32.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.0 dyn/cm

Not Available

Not Available

TEST

32.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

139 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.70e-01 (4)

1.76e-01

1.17e-01 to 0.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.79e-01 mmHg

Not Available

Available

ACD/Labs

0.21 mmHg

Not Available

Not Available

TEST

1.17e-01 mmHg

TEST Report

Not Available

OPERA

1.74e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.95 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.77e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.77e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

46.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1630 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.32 (1)

- - - -

days

Bioconcentration Factor

-

137 (3)

-

34.9

-

34.0 to 341

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1630 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1630 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.08e-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

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.32 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

137 (3)

34.9

34.0 to 341

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

341

Not Available

Available

TEST

34.9

TEST Report

Not Available

OPERA

34.0

OPERA Model Report

Available

Found 69 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Estragole
1-Methoxy-4-(prop-2-en-1-yl)benzene
Benzene, 1-methoxy-4-(2-propen-1-yl)-
140-67-0 Active CAS-RN
Benzene, 1-methoxy-4-(2-propenyl)-
4-06-00-03817 Beilstein Registry Number
1-Allyl-4-methoxybenzene
1-Methoxy-4-(2-propenyl)benzene
3-(4-Methoxyphenyl)-1-propene
3-(p-Methoxyphenyl)-1-propene
3-(p-Methoxyphenyl)propene
4-alilanisol
4-Allylanisol
4-Allylanisole
4-Allylmethoxybenzene
4-Methoxyallylbenzene
Anisole, p-allyl-
AUSTL 21320
Benzene, 1-methoxy-4-(2-propen-1-yl)-
Chavicol methyl ether
Chavicol, methyl-
Chavicol, O-methyl-
Esdragol
Esdragole
Esdragon
Estragenole
Estragol
Ether, p-allylphenyl methyl
Isoanethole
METHYL CHAVICOL
NSC 404113
O-Methylchavicol
p-Allylanisole
p-Allylphenyl methyl ether
p-Methoxyallylbenzene
p-Allylmethoxybenzene
4-Allyl-1-methoxybenzene
Allylphenyl methyl ether, p-
BRN 1099454
Chavicyl methyl ether
EINECS 205-427-8
FEMA No. 2411
FEMA Number 2411
1-Methoxy-4-(2-propen-1-yl)benzene
NCI-C60946
Tarragon
Terragon
EPA Pesticide Chemical Code 062150
UNII-9NIW07V3ET FDA Registry Number
1-Methoxy-4-(2-propen-1-yl)-Benzene
1-Methoxy-4-(2-propenyl)-Benzene
1-Methoxy-4-(2-propenyl)benzene, 9CI
1-Methoxy-4-prop-2-enylbenzene
BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL
Benzene, 1-methoxy, 4-prop-2-enyl
Chavicol methyl ether
Estragol (methylchavicol)
FEMA 2411
Isoanthethole
Methyl chavicol
Methyl chavicole
Methyl chavicole (estragole)
Methyl-Chavicol
Methylchavicol
O-Methyl-Chavicol
Para-allylanisole (estragole)
p-Allyl-Anisole
1407-27-8 Deleted CAS-RN
77525-18-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

598th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.87e-06

1.80e-04

Ages 12-19

2.48e-06

1.40e-04

Ages 20-65

1.66e-06

1.01e-04

Ages 65+

1.11e-06

7.19e-05

BMI > 30

1.74e-06

1.14e-04

BMI < 30

1.82e-06

1.29e-04

Repro. Age Females

1.64e-06

1.37e-04

Females

1.83e-06

1.51e-04

Males

1.90e-06

1.45e-04

Total

2.04e-06

1.13e-04

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Executive Summary

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