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(E)-Anethole
4180-23-8 | DTXSID9020087

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9020087'.

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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-[(1E)-prop-1-en-1-yl]benzene

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

InChI String: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-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/DTXSID9020087 (accessed July 22, 2018), (E)-Anethole

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)

-

3.08

-

2.98 to 3.39

-

Water Solubility

-

2.81e-03 (4)

-

2.47e-03

-

6.66e-04 to 5.62e-03

mol/L

Density

-

9.72e-01 (2)

-

9.72e-01

-

0.96 to 9.83e-01

g/cm^3

Flash Point

-

91.8 (2)

-

91.8

-

90.6 to 93.0

°C

Melting Point

21.5 (9)

2.54 (4)

21.4

-1.80

21.0 to 23.0

-12.5 to 26.3

°C

Boiling Point

303 (5)

231 (5)

234

232

231 to 584

217 to 237

°C

Surface Tension

-

33.2 (2)

-

33.2

-

31.9 to 34.5

dyn/cm

Vapor Pressure

7.00e-02 (1)

8.88e-02 (4)

-

8.28e-02

7.00e-02

6.35e-02 to 1.26e-01

mmHg

Viscosity

-

1.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.00 (1)

- - - - -

Henry's Law

-

2.27e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

48.8 (1)

- - - -

cm^3

Molar Volume

-

154 (1)

- - - -

cm^3

Polarizability

-

19.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.13 (5)

3.08

2.98 to 3.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.39

Not Available

Not Available

NICEATM

2.98

Not Available

Available

ACD/Labs Consensus

3.08

Not Available

Not Available

ACD/Labs

3.17

Not Available

Not Available

OPERA

3.02

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.81e-03 (4)

2.47e-03

6.66e-04 to 5.62e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.66e-04 mol/L

Not Available

Not Available

NICEATM

5.62e-03 mol/L

Not Available

Available

TEST

3.78e-03 mol/L

TEST Report

Not Available

OPERA

1.16e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.72e-01 (2)

9.72e-01

0.96 to 9.83e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.96 g/cm^3

Not Available

Not Available

TEST

9.83e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

91.8 (2)

91.8

90.6 to 93.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

90.6 °C

Not Available

Not Available

TEST

93.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

21.5 (9)

21.4

21.0 to 23.0

Predicted

2.54 (4)

-1.80

-12.5 to 26.3

Boiling Point

Average

Median

Range

Experimental

303 (5)

234

231 to 584

Predicted

231 (5)

232

217 to 237

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

234 °C

Alfa Aesar

234 °C

LKT Labs

231 °C

Biosynth

584 °C

PhysPropNCCT

235 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

217 °C

Not Available

Not Available

NICEATM

232 °C

Not Available

Available

ACD/Labs

237 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

OPERA

229 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.2 (2)

33.2

31.9 to 34.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.9 dyn/cm

Not Available

Not Available

TEST

34.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

7.00e-02 (1)

-

7.00e-02

Predicted

8.88e-02 (4)

8.28e-02

6.35e-02 to 1.26e-01

Experimental

Source

Result

PhysPropNCCT

7.00e-02 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.69e-02 mmHg

Not Available

Available

ACD/Labs

6.87e-02 mmHg

Not Available

Not Available

TEST

6.35e-02 mmHg

TEST Report

Not Available

OPERA

1.26e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.00

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.27e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.27e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

48.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

154 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1940 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.25e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.00 (1)

- - - -

days

Bioconcentration Factor

-

55.3 (3)

-

65.2

-

32.0 to 68.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1940 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1940 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.25e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.25e-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

1.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.00 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

55.3 (3)

65.2

32.0 to 68.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

68.8

Not Available

Available

TEST

65.2

TEST Report

Not Available

OPERA

32.0

OPERA Model Report

Available

Found 66 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(E)-Anethole
1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene
Benzene, 1-methoxy-4-[(1E)-1-propen-1-yl]-
4180-23-8 Active CAS-RN
Benzene, 1-methoxy-4-(1E)-1-propenyl-
trans-Anethole
(E)-1-(4-Methoxyphenyl)propene
(E)-1-p-Methoxyphenylpropene
(E)-Anethol
(E)-anetol
1-Methoxy-4-[(1E)-1-propenyl]benzene
Anisole, p-propenyl-, (E)-
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
Benzene, 1-methoxy-4-(E)-1-propenyl-
NSC 209529
trans-1-(4-Methoxyphenyl)-1-propene
trans-1-(p-Methoxyphenyl)-1-propene
trans-1-(p-Methoxyphenyl)propene
trans-1-p-Anisylpropene
trans-4-(1-Propenyl)anisole
trans-Anethol
trans-p-Anethole
trans-p-Methoxy-β-methylstyrene
Anethole (trans)
BRN 0636190
EINECS 224-052-0
FEMA No. 2086
Methoxy-beta-methylstyrene, trans-p-
1-p-Methoxyphenylpropene, trans-
1-Methoxy-4-(1-propenyl)benzene, (E)-
Propenylanisole, p-, (E)-
UNII-Q3JEK5DO4K FDA Registry Number
Anethole, trans
(E)-1-Methoxy-4-(1-propenyl)benzene
(E)-p-Propenylanisole
1-(4-Methoxyphenyl)-1(3)-propene
1-(Methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
1-(p-Methoxyphenyl)-Propene
1-Methoxy-4-((1E)-1-propenyl)benzene
1-Methoxy-4-(1-propenyl)-(E)-Benzene
1-Methoxy-4-(1-propenyl)benzene, 9CI
1-Methoxy-4-(1E)-1-propen-1-yl-Benzene
1-Methoxy-4-(1E)-1-propenyl-Benzene
1-Methoxy-4-(propen-1-yl)-Benzene
1-Methoxy-4-(propenyl)-Benzene
1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene
1-Methoxy-4-propenylbenzene
1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
4-Methoxy-1-propenylbenzene
4-Methoxypropenylbenzene
4-Propenylanisole
Anethole, USAN
Anisole, p-propenyl-, (E)- (8CI)
Anistearoptene
E-Anethole
FEMA 2086
Isoestragole
Trans-anise camphor
Trans-p-propenylanisole
p-Propenyl-trans-Anisole
trans-1-Methoxy-4-(1-propenyl)benzene
trans-1-p-Anisylpropene
trans-p-Methoxy-beta-methylstyrene
109957-71-3 Deleted CAS-RN
57131-42-7 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

500th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

6.73e-06

3.41e-04

Ages 12-19

3.57e-06

2.26e-04

Ages 20-65

2.99e-06

2.36e-04

Ages 65+

1.90e-06

1.31e-04

BMI > 30

2.58e-06

2.32e-04

BMI < 30

2.86e-06

3.33e-04

Repro. Age Females

2.75e-06

2.53e-04

Females

2.97e-06

2.50e-04

Males

3.62e-06

2.26e-04

Total

3.28e-06

1.82e-04

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